Chebi:167907 (C25H35NO6)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C=C/C=C/C[C@@H](C)C[C@@H](C)/C=C/C(=C/1\C(=O)[C@@H](NC1=O)C[C@@](C)(C(=O)O)O)/O

InChI

InChI=1S/C25H35NO6/c1-6-16(2)10-8-7-9-11-17(3)14-18(4)12-13-20(27)21-22(28)19(26-23(21)29)15-25(5,32)24(30)31/h6-10,12-13,17-19,27,32H,11,14-15H2,1-5H3,(H,26,29)(H,30,31)/b9-7+,10-8+,13-12+,16-6+,21-20-/t17-,18+,19+,25+/m1/s1

InChIKey

ZUQWAJLCGQNCEU-MDBOHJPMSA-N

Compound name

(2S)-2-hydroxy-3-[(2S,4Z)-4-[(2E,4R,6R,8E,10E,12E)-1-hydroxy-4,6,12-trimethyltetradeca-2,8,10,12-tetraenylidene]-3,5-dioxopyrrolidin-2-yl]-2-methylpropanoic 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]+	446.253706	209.8
[M+Na]+	468.235648	210.4
[M-H]-	444.239154	204.8
[M+NH4]+	463.280253	202.3
[M+K]+	484.209588	204.3
[M+H-H2O]+	428.243690	204.6
[M+HCOO]-	490.244631	205.2
[M+CH3COO]-	504.260281	224.3
[M+Na-2H]-	466.221096	198.5
[M]+	445.24588142	206.6
[M]-	445.24697858	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.253706

209.8

[M+Na]+

468.235648

210.4

[M-H]-

444.239154

204.8

[M+NH4]+

463.280253

202.3

[M+K]+

484.209588

204.3

[M+H-H2O]+

428.243690

204.6

[M+HCOO]-

490.244631

205.2

[M+CH3COO]-

504.260281

224.3

[M+Na-2H]-

466.221096

198.5

[M]+

445.24588142

206.6

[M]-

445.24697858

206.6

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

Chebi:167907

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe