CID 42608359

Fumonisin b4

Structural Information

Molecular Formula
C34H59NO13
SMILES
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCCCC[C@@H]([C@H](C)N)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C34H59NO13/c1-5-6-14-22(3)32(48-31(42)20-25(34(45)46)18-29(39)40)27(47-30(41)19-24(33(43)44)17-28(37)38)16-21(2)13-11-9-7-8-10-12-15-26(36)23(4)35/h21-27,32,36H,5-20,35H2,1-4H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t21-,22+,23-,24+,25+,26-,27-,32+/m0/s1
InChIKey
WYYKRDVIBOEORL-JLCKPESSSA-N
Compound name
(2R)-2-[2-[(5R,6R,7S,9S,18S,19S)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-18-hydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

109
Patents

689.3986 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.40588 254.8
[M+Na]+ 712.38782 258.9
[M-H]- 688.39132 262.9
[M+NH4]+ 707.43242 268.8
[M+K]+ 728.36176 262.9
[M+H-H2O]+ 672.39586 255.6
[M+HCOO]- 734.39680 224.4
[M+CH3COO]- 748.41245 273.8
[M+Na-2H]- 710.37327 241.8
[M]+ 689.39805 252.3
[M]- 689.39915 252.3
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

patents stripe