CID 42608363

Fumonisin c3

Structural Information

Molecular Formula
C33H57NO14
SMILES
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H](CN)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/C33H57NO14/c1-4-5-10-21(3)31(48-30(42)18-23(33(45)46)16-28(39)40)26(47-29(41)17-22(32(43)44)15-27(37)38)14-20(2)13-24(35)11-8-6-7-9-12-25(36)19-34/h20-26,31,35-36H,4-19,34H2,1-3H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t20-,21+,22+,23+,24+,25-,26-,31+/m0/s1
InChIKey
LTKGSCNZLUASHU-SOBJHFRFSA-N
Compound name
(2R)-2-[2-[(5R,6R,7S,9S,11R,18S)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

691.3779 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.38518 255.0
[M+Na]+ 714.36712 257.6
[M-H]- 690.37062 263.2
[M+NH4]+ 709.41172 267.3
[M+K]+ 730.34106 261.3
[M+H-H2O]+ 674.37516 254.7
[M+HCOO]- 736.37610 223.3
[M+CH3COO]- 750.39175 271.7
[M+Na-2H]- 712.35257 241.2
[M]+ 691.37735 252.0
[M]- 691.37845 252.0
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