PubChemLite - (s)-1',2'-epoxy-1',2'-dihydro-b,y-carotene (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/C=C(\C)/CCC2C(O2)(C)C)/C)/C

InChI

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

InChIKey

SELMQMFULRQVFS-AACGPBLISA-N

Compound name

2,2-dimethyl-3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohexen-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane

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	232.3
[M+Na]+	575.42232	233.6
[M-H]-	551.42582	236.7
[M+NH4]+	570.46692	236.0
[M+K]+	591.39626	224.8
[M+H-H2O]+	535.43036	226.9
[M+HCOO]-	597.43130	240.4
[M+CH3COO]-	611.44695	256.9
[M+Na-2H]-	573.40777	221.0
[M]+	552.43255	235.4
[M]-	552.43365	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.44038

232.3

[M+Na]+

575.42232

233.6

[M-H]-

551.42582

236.7

[M+NH4]+

570.46692

236.0

[M+K]+

591.39626

224.8

[M+H-H2O]+

535.43036

226.9

[M+HCOO]-

597.43130

240.4

[M+CH3COO]-

611.44695

256.9

[M+Na-2H]-

573.40777

221.0

[M]+

552.43255

235.4

[M]-

552.43365

235.4

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

(s)-1',2'-epoxy-1',2'-dihydro-b,y-carotene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe