CID 10676816

Fumonisin fp3

Structural Information

Molecular Formula
C39H62NO15
SMILES
CCCCC(C)C(C(CC(C)CC(CCCCCCC(C(C)[N+]1=CC=CC(=C1)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
InChI
InChI=1S/C39H61NO15/c1-5-6-12-25(3)37(55-36(49)22-28(39(52)53)20-34(46)47)32(54-35(48)21-27(38(50)51)19-33(44)45)18-24(2)17-29(41)13-9-7-8-10-15-31(43)26(4)40-16-11-14-30(42)23-40/h11,14,16,23-29,31-32,37,41,43H,5-10,12-13,15,17-22H2,1-4H3,(H4-,42,44,45,46,47,50,51,52,53)/p+1
InChIKey
SJFPAYWMTYRRGT-UHFFFAOYSA-O
Compound name
2-[2-[6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-19-(3-hydroxypyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

784.4119 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.41918 265.6
[M+Na]+ 807.40112 267.2
[M-H]- 783.40462 273.6
[M+NH4]+ 802.44572 279.9
[M+K]+ 823.37506 268.9
[M+H-H2O]+ 767.40916 263.2
[M+HCOO]- 829.41010 238.3
[M+CH3COO]- 843.42575 274.0
[M+Na-2H]- 805.38657 277.1
[M]+ 784.41135 264.9
[M]- 784.41245 264.9
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.