PubChemLite - 2-dehydro-3-deoxylaetiporic acid a (C27H30O3)

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/C/C=C/C(=O)O)/C(=O)C

InChI

InChI=1S/C27H30O3/c1-25(26(2)28)23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-27(29)30/h3-19,21-24H,20H2,1-2H3,(H,29,30)/b5-3-,6-4+,9-7+,10-8-,13-11+,14-12+,17-15-,18-16+,21-19+,24-22+,25-23+

InChIKey

ZUWHINCAQDXMJU-CENJIFQDSA-N

Compound name

(2E,5E,7E,9Z,11E,13Z,15E,17E,19Z,21E,23E)-24-methyl-25-oxohexacosa-2,5,7,9,11,13,15,17,19,21,23-undecaenoic 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]+	403.22676	202.6
[M+Na]+	425.20870	204.8
[M-H]-	401.21220	195.7
[M+NH4]+	420.25330	203.7
[M+K]+	441.18264	193.3
[M+H-H2O]+	385.21674	196.1
[M+HCOO]-	447.21768	213.4
[M+CH3COO]-	461.23333	218.0
[M+Na-2H]-	423.19415	195.3
[M]+	402.21893	197.2
[M]-	402.22003	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.22676

202.6

[M+Na]+

425.20870

204.8

[M-H]-

401.21220

195.7

[M+NH4]+

420.25330

203.7

[M+K]+

441.18264

193.3

[M+H-H2O]+

385.21674

196.1

[M+HCOO]-

447.21768

213.4

[M+CH3COO]-

461.23333

218.0

[M+Na-2H]-

423.19415

195.3

[M]+

402.21893

197.2

[M]-

402.22003

197.2

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

2-dehydro-3-deoxylaetiporic acid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe