CID 172429186

N-(hexacosanoyl)-fumonisin b1

Structural Information

Molecular Formula
C60H109NO16
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)[C@H](C[C@@H](CCCC[C@H](C[C@H](C)C[C@@H]([C@@H]([C@H](C)CCCC)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)O)O)O
InChI
InChI=1S/C60H109NO16/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-36-53(65)61-46(5)51(64)43-50(63)35-32-31-34-49(62)37-44(3)38-52(76-56(70)41-47(59(72)73)39-54(66)67)58(45(4)33-9-7-2)77-57(71)42-48(60(74)75)40-55(68)69/h44-52,58,62-64H,6-43H2,1-5H3,(H,61,65)(H,66,67)(H,68,69)(H,72,73)(H,74,75)/t44-,45+,46-,47+,48+,49+,50+,51-,52-,58+/m0/s1
InChIKey
SQAICXZBHATPGC-QYGMVJDMSA-N
Compound name
(2R)-2-[2-[(5R,6R,7S,9S,11R,16R,18S,19S)-6-[(3R)-3,4-dicarboxybutanoyl]oxy-19-(hexacosanoylamino)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1099.7747 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1100.7820 340.5
[M+Na]+ 1122.7639 339.4
[M-H]- 1098.7674 344.3
[M+NH4]+ 1117.8085 357.3
[M+K]+ 1138.7379 354.3
[M+H-H2O]+ 1082.7720 339.2
[M+HCOO]- 1144.7729 291.9
[M+CH3COO]- 1158.7886 334.3
[M+Na-2H]- 1120.7494 318.7
[M]+ 1099.7742 348.5
[M]- 1099.7752 348.5
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.