CID 155801644

[c181, man]hassallidin d

Structural Information

Molecular Formula
C83H129N11O33
SMILES
CCCCCCCCCCCCCCCC(C(C(=O)NC(C(C)O)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)C(N(C(=O)CNC(=O)[C@H](NC(=O)/C(=C/C)/NC(=O)[C@H](NC(=O)[C@@H](NC1=O)[C@H](C)O)CC2=CC=C(C=C2)O)CCC(=O)N)C)C(C)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)CC4=CC=C(C=C4)O)C)O)O[C@H]5[C@H]([C@@H]([C@@H](CO5)O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)NC(=O)C)O
InChI
InChI=1S/C83H129N11O33/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-54(124-82-70(111)71(53(102)39-121-82)127-81-62(86-44(7)99)67(108)64(105)55(37-95)125-81)66(107)79(119)92-60(41(4)98)76(116)93-61-42(5)122-80(120)52(35-46-26-30-48(101)31-27-46)90-78(118)63(43(6)123-83-69(110)68(109)65(106)56(38-96)126-83)94(8)58(104)36-85-72(112)50(32-33-57(84)103)88-73(113)49(10-2)87-74(114)51(34-45-24-28-47(100)29-25-45)89-75(115)59(40(3)97)91-77(61)117/h10,24-31,40-43,50-56,59-71,81-83,95-98,100-102,105-111H,9,11-23,32-39H2,1-8H3,(H2,84,103)(H,85,112)(H,86,99)(H,87,114)(H,88,113)(H,89,115)(H,90,118)(H,91,117)(H,92,119)(H,93,116)/b49-10-/t40-,41?,42+,43?,50+,51+,52-,53+,54?,55-,56-,59-,60?,61-,62-,63?,64-,65-,66?,67-,68+,69+,70-,71+,81+,82-,83+/m0/s1
InChIKey
ILFSMTKMUGCNDF-AXNQZFIKSA-N
Compound name
3-[(2S,3S,4R,5R)-4-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-N-[1-[[(3S,12R,15Z,18R,21S,24S,25R)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1S)-1-hydroxyethyl]-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-hydroxyoctadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1807.8754 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1808.8827 368.7
[M+Na]+ 1830.8646 365.7
[M-H]- 1806.8681 371.4
[M+NH4]+ 1825.9092 365.9
[M+K]+ 1846.8386 350.8
[M+H-H2O]+ 1790.8727 346.1
[M+HCOO]- 1852.8736 364.0
[M+CH3COO]- 1866.8893 363.9
[M+Na-2H]- 1828.8501 396.7
[M]+ 1807.8749 357.8
[M]- 1807.8759 357.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.