CID 2733487

Fumonisin b1

Structural Information

Molecular Formula
C34H59NO15
SMILES
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)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/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1
InChIKey
UVBUBMSSQKOIBE-DSLOAKGESA-N
Compound name
(2R)-2-[2-[(5R,6R,7S,9S,11R,16R,18S,19S)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1668
References

1595
Patents

721.3885 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.39578 259.7
[M+Na]+ 744.37772 261.3
[M-H]- 720.38122 269.3
[M+NH4]+ 739.42232 272.9
[M+K]+ 760.35166 266.6
[M+H-H2O]+ 704.38576 259.0
[M+HCOO]- 766.38670 221.6
[M+CH3COO]- 780.40235 276.4
[M+Na-2H]- 742.36317 270.5
[M]+ 721.38795 257.4
[M]- 721.38905 257.4
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