PubChemLite - Fumonisin fp1 (C39H62NO16)

Structural Information

Molecular Formula

SMILES

CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)[N+]1=CC=CC(=C1)O)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O

InChI

InChI=1S/C39H61NO16/c1-5-6-10-24(3)37(56-36(50)20-27(39(53)54)18-34(47)48)32(55-35(49)19-26(38(51)52)17-33(45)46)16-23(2)15-28(41)11-7-8-12-29(42)21-31(44)25(4)40-14-9-13-30(43)22-40/h9,13-14,22-29,31-32,37,41-42,44H,5-8,10-12,15-21H2,1-4H3,(H4-,43,45,46,47,48,51,52,53,54)/p+1

InChIKey

PUBXIIADYBXHSN-UHFFFAOYSA-O

Compound name

2-[2-[6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-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]+	801.41414	248.7
[M+Na]+	823.39608	248.5
[M-H]-	799.39958	253.1
[M+NH4]+	818.44068	283.0
[M+K]+	839.37002	236.3
[M+H-H2O]+	783.40412	229.5
[M+HCOO]-	845.40506	237.8
[M+CH3COO]-	859.42071	275.2
[M+Na-2H]-	821.38153	278.0
[M]+	800.40631	286.3
[M]-	800.40741	286.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

801.41414

248.7

[M+Na]+

823.39608

248.5

[M-H]-

799.39958

253.1

[M+NH4]+

818.44068

283.0

[M+K]+

839.37002

236.3

[M+H-H2O]+

783.40412

229.5

[M+HCOO]-

845.40506

237.8

[M+CH3COO]-

859.42071

275.2

[M+Na-2H]-

821.38153

278.0

[M]+

800.40631

286.3

[M]-

800.40741

286.3

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

Fumonisin fp1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe