PubChemLite - 7-cis-laetiporic acid (C27H32O4)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C/C=C/C=C/C=C/C=C/C=C/C=C\C=C\CC(CC(=O)O)O)/C(=O)C

InChI

InChI=1S/C27H32O4/c1-24(25(2)28)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-26(29)23-27(30)31/h3-21,26,29H,22-23H2,1-2H3,(H,30,31)/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13-,16-14-,19-17+,20-18+,24-21+

InChIKey

KTAMMGIWIFDREV-SLHRBXMBSA-N

Compound name

(5E,7Z,9E,11E,13E,15E,17E,19Z,21E,23E)-3-hydroxy-24-methyl-25-oxohexacosa-5,7,9,11,13,15,17,19,21,23-decaenoic 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]+	421.23735	200.4
[M+Na]+	443.21929	212.4
[M-H]-	419.22279	198.1
[M+NH4]+	438.26389	204.8
[M+K]+	459.19323	198.5
[M+H-H2O]+	403.22733	201.6
[M+HCOO]-	465.22827	210.1
[M+CH3COO]-	479.24392	219.8
[M+Na-2H]-	441.20474	199.0
[M]+	420.22952	197.5
[M]-	420.23062	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.23735

200.4

[M+Na]+

443.21929

212.4

[M-H]-

419.22279

198.1

[M+NH4]+

438.26389

204.8

[M+K]+

459.19323

198.5

[M+H-H2O]+

403.22733

201.6

[M+HCOO]-

465.22827

210.1

[M+CH3COO]-

479.24392

219.8

[M+Na-2H]-

441.20474

199.0

[M]+

420.22952

197.5

[M]-

420.23062

197.5

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

7-cis-laetiporic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe