CID 171990248

[c181, man]hassallidin c

Structural Information

Molecular Formula
C80H132N12O32
SMILES
CCCCCCCCCCCCCCCC(C(C(=O)NC(C(C)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)CNC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC1=O)C(C)O)CC2=CC=C(C=C2)O)CCC(=O)N)C)C(C)OC3C(C(C(C(O3)CO)O)O)O)CCCCN)C)O)OC4C(C(C(CO4)O)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)O
InChI
InChI=1S/C80H132N12O32/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-26-51(121-79-67(108)68(50(99)38-118-79)124-78-59(84-43(7)97)64(105)61(102)52(36-93)122-78)63(104)76(116)90-57(40(4)96)73(113)91-58-41(5)119-77(117)48(25-23-24-33-81)87-75(115)60(42(6)120-80-66(107)65(106)62(103)53(37-94)123-80)92(8)55(101)35-83-69(109)47(31-32-54(82)100)86-70(110)46(10-2)85-71(111)49(34-44-27-29-45(98)30-28-44)88-72(112)56(39(3)95)89-74(58)114/h10,27-30,39-42,47-53,56-68,78-80,93-96,98-99,102-108H,9,11-26,31-38,81H2,1-8H3,(H2,82,100)(H,83,109)(H,84,97)(H,85,111)(H,86,110)(H,87,115)(H,88,112)(H,89,114)(H,90,116)(H,91,113)
InChIKey
BKHZMBAMUXWIIY-UHFFFAOYSA-N
Compound name
3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-N-[1-[[3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[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

1772.9071 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1773.9144 369.9
[M+Na]+ 1795.8963 364.4
[M-H]- 1771.8998 371.0
[M+NH4]+ 1790.9409 365.8
[M+K]+ 1811.8703 351.7
[M+H-H2O]+ 1755.9044 347.2
[M+HCOO]- 1817.9053 363.9
[M+CH3COO]- 1831.9210 363.8
[M+Na-2H]- 1793.8818 398.4
[M]+ 1772.9066 354.2
[M]- 1772.9076 354.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.