PubChemLite - Zeta-carotene epoxide (C40H60O)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C\CC/C(=C/C=C\C(=C\C=C\C=C(/C)\C=C\C=C(\C)/CC/C=C(/C)\CCC1C(O1)(C)C)\C)/C)/C)C

InChI

InChI=1S/C40H60O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,14-15,18-20,22-26,29,39H,13,16-17,21,27-28,30-31H2,1-10H3/b12-11+,22-14-,23-15+,33-19+,34-20+,35-24-,36-25+,37-26-,38-29-

InChIKey

WQKGZVZKMBRSEI-KSUSXTEYSA-N

Compound name

3-[(3Z,7Z,9E,11E,13E,15E,17Z,19E,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,17,19,23,27-decaenyl]-2,2-dimethyloxirane

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]+	557.47168	234.6
[M+Na]+	579.45362	238.8
[M+NH4]+	574.49822	235.5
[M+K]+	595.42756	238.0
[M-H]-	555.45712	227.8
[M+Na-2H]-	577.43907	237.6
[M]+	556.46385	233.3
[M]-	556.46495	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.47168

234.6

[M+Na]+

579.45362

238.8

[M+NH4]+

574.49822

235.5

[M+K]+

595.42756

238.0

[M-H]-

555.45712

227.8

[M+Na-2H]-

577.43907

237.6

[M]+

556.46385

233.3

[M]-

556.46495

233.3

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

Zeta-carotene epoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe