PubChemLite - Fumonisin fp2 (C39H62NO15)

Structural Information

Molecular Formula

SMILES

CCCCC(C)C(C(CC(C)CCCCCCC(CC(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/c1-5-6-13-25(3)37(55-36(49)21-28(39(52)53)19-34(46)47)32(54-35(48)20-27(38(50)51)18-33(44)45)17-24(2)12-9-7-8-10-14-29(41)22-31(43)26(4)40-16-11-15-30(42)23-40/h11,15-16,23-29,31-32,37,41,43H,5-10,12-14,17-22H2,1-4H3,(H4-,42,44,45,46,47,50,51,52,53)/p+1

InChIKey

UJUDXXXTXOWVKA-UHFFFAOYSA-O

Compound name

2-[2-[6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-19-(3-hydroxypyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	785.41918	246.8
[M+Na]+	807.40112	245.3
[M+NH4]+	802.44572	256.3
[M+K]+	823.37506	248.8
[M-H]-	783.40462	254.7
[M+Na-2H]-	805.38657	252.3
[M]+	784.41135	249.5
[M]-	784.41245	249.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

785.41918

246.8

[M+Na]+

807.40112

245.3

[M+NH4]+

802.44572

256.3

[M+K]+

823.37506

248.8

[M-H]-

783.40462

254.7

[M+Na-2H]-

805.38657

252.3

[M]+

784.41135

249.5

[M]-

784.41245

249.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Fumonisin fp2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe