PubChemLite - Beta-carotene 5,6-epoxide (C40H56O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C23C(CCCC2(O3)C)(C)C)/C)/C

InChI

InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+

InChIKey

RVCRIPILOFSMFG-WWSVUWEKSA-N

Compound name

2,2,6-trimethyl-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptane

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]+	553.44038	234.7
[M+Na]+	575.42232	243.3
[M+NH4]+	570.46692	244.2
[M+K]+	591.39626	229.0
[M-H]-	551.42582	243.9
[M+Na-2H]-	573.40777	240.8
[M]+	552.43255	240.1
[M]-	552.43365	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.44038

234.7

[M+Na]+

575.42232

243.3

[M+NH4]+

570.46692

244.2

[M+K]+

591.39626

229.0

[M-H]-

551.42582

243.9

[M+Na-2H]-

573.40777

240.8

[M]+

552.43255

240.1

[M]-

552.43365

240.1

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

Beta-carotene 5,6-epoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe