Isofumonisin b1 (C34H59NO15)

Structural Information

Molecular Formula

SMILES

CCCCC(C)C(C(CC(C)CC(CCCCCC(C(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O

InChI

InChI=1S/C34H59NO15/c1-5-6-10-20(3)32(50-30(43)18-23(34(47)48)16-28(40)41)26(49-29(42)17-22(33(45)46)15-27(38)39)14-19(2)13-24(36)11-8-7-9-12-25(37)31(44)21(4)35/h19-26,31-32,36-37,44H,5-18,35H2,1-4H3,(H,38,39)(H,40,41)(H,45,46)(H,47,48)

InChIKey

IYHQYIAATKLXJR-UHFFFAOYSA-N

Compound name

2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,17,18-trihydroxy-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]+	722.395776	259.7
[M+Na]+	744.377718	261.3
[M-H]-	720.381224	269.3
[M+NH4]+	739.422323	272.9
[M+K]+	760.351658	266.6
[M+H-H2O]+	704.385760	259.0
[M+HCOO]-	766.386701	221.6
[M+CH3COO]-	780.402351	276.4
[M+Na-2H]-	742.363166	270.5
[M]+	721.38795142	257.4
[M]-	721.38904858	257.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

722.395776

259.7

[M+Na]+

744.377718

261.3

[M-H]-

720.381224

269.3

[M+NH4]+

739.422323

272.9

[M+K]+

760.351658

266.6

[M+H-H2O]+

704.385760

259.0

[M+HCOO]-

766.386701

221.6

[M+CH3COO]-

780.402351

276.4

[M+Na-2H]-

742.363166

270.5

[M]+

721.38795142

257.4

[M]-

721.38904858

257.4

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

Isofumonisin b1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe