PubChemLite - Phytoene 1,2-epoxide (C40H64O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H64O/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/h11-12,18-20,24-26,29,39H,13-17,21-23,27-28,30-31H2,1-10H3/b12-11+,33-19+,34-20+,35-24-,36-25-,37-26+,38-29-

InChIKey

BCPVRLMAESAYCE-AFWJVYGRSA-N

Compound name

3-[(3Z,7E,11E,13E,15E,19Z,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-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]+	561.50298	244.6
[M+Na]+	583.48492	260.3
[M-H]-	559.48842	240.0
[M+NH4]+	578.52952	255.9
[M+K]+	599.45886	261.7
[M+H-H2O]+	543.49296	236.6
[M+HCOO]-	605.49390	248.9
[M+CH3COO]-	619.50955	261.9
[M+Na-2H]-	581.47037	237.6
[M]+	560.49515	251.8
[M]-	560.49625	251.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.50298

244.6

[M+Na]+

583.48492

260.3

[M-H]-

559.48842

240.0

[M+NH4]+

578.52952

255.9

[M+K]+

599.45886

261.7

[M+H-H2O]+

543.49296

236.6

[M+HCOO]-

605.49390

248.9

[M+CH3COO]-

619.50955

261.9

[M+Na-2H]-

581.47037

237.6

[M]+

560.49515

251.8

[M]-

560.49625

251.8

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

Phytoene 1,2-epoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe