CID 171990433

[c151, manac1]hassallidin d

Structural Information

Molecular Formula
C82H125N11O34
SMILES
CCCCCCCCCCCCC(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)OC(=O)C)O)CC4=CC=C(C=C4)O)C)O)OC5C(C(C(CO5)O)OC6C(C(C(C(O6)CO)O)O)NC(=O)C)O
InChI
InChI=1S/C82H125N11O34/c1-10-12-13-14-15-16-17-18-19-20-21-53(124-81-67(109)69(52(102)37-120-81)127-80-61(85-42(7)98)66(108)63(105)54(35-94)125-80)65(107)78(118)91-59(39(4)97)75(115)92-60-40(5)121-79(119)51(33-45-24-28-47(101)29-25-45)89-77(117)62(41(6)122-82-68(110)70(123-43(8)99)64(106)55(36-95)126-82)93(9)57(104)34-84-71(111)49(30-31-56(83)103)87-72(112)48(11-2)86-73(113)50(32-44-22-26-46(100)27-23-44)88-74(114)58(38(3)96)90-76(60)116/h11,22-29,38-41,49-55,58-70,80-82,94-97,100-102,105-110H,10,12-21,30-37H2,1-9H3,(H2,83,103)(H,84,111)(H,85,98)(H,86,113)(H,87,112)(H,88,114)(H,89,117)(H,90,116)(H,91,118)(H,92,115)
InChIKey
TZJYGTSPOMQNIS-UHFFFAOYSA-N
Compound name
[2-[1-[24-[[2-[[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxypentadecanoyl]amino]-3-hydroxybutanoyl]amino]-12-(3-amino-3-oxopropyl)-15-ethylidene-21-(1-hydroxyethyl)-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1807.839 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1808.8463 370.9
[M+Na]+ 1830.8282 367.3
[M-H]- 1806.8317 374.5
[M+NH4]+ 1825.8728 368.0
[M+K]+ 1846.8022 352.2
[M+H-H2O]+ 1790.8363 347.9
[M+HCOO]- 1852.8372 366.1
[M+CH3COO]- 1866.8529 366.0
[M+Na-2H]- 1828.8137 398.7
[M]+ 1807.8385 359.7
[M]- 1807.8395 359.7
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.