PubChemLite - (2e,4e,6e,8e,10e,12e,14e,16e,18e,20e,22e)-24-acetyloxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid (C32H38O5)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)OC(=O)C)/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)O

InChI

InChI=1S/C32H38O5/c1-24(16-10-18-26(3)20-12-22-28(5)31(34)35)14-8-9-15-25(2)17-11-19-27(4)21-13-23-29(6)32(36)37-30(7)33/h8-23H,1-7H3,(H,34,35)/b9-8+,16-10+,17-11+,20-12+,21-13+,24-14+,25-15+,26-18+,27-19+,28-22+,29-23+

InChIKey

XZSHGKKTJFGQGM-SGXYKMMNSA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-acetyloxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-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]+	503.27918	217.2
[M+Na]+	525.26112	232.6
[M-H]-	501.26462	223.3
[M+NH4]+	520.30572	233.2
[M+K]+	541.23506	230.4
[M+H-H2O]+	485.26916	222.0
[M+HCOO]-	547.27010	216.8
[M+CH3COO]-	561.28575	239.1
[M+Na-2H]-	523.24657	212.7
[M]+	502.27135	215.7
[M]-	502.27245	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.27918

217.2

[M+Na]+

525.26112

232.6

[M-H]-

501.26462

223.3

[M+NH4]+

520.30572

233.2

[M+K]+

541.23506

230.4

[M+H-H2O]+

485.26916

222.0

[M+HCOO]-

547.27010

216.8

[M+CH3COO]-

561.28575

239.1

[M+Na-2H]-

523.24657

212.7

[M]+

502.27135

215.7

[M]-

502.27245

215.7

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

(2e,4e,6e,8e,10e,12e,14e,16e,18e,20e,22e)-24-acetyloxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe