PubChemLite - Delta-carotene-1,2-epoxide (C40H56O)

Structural Information

Molecular Formula

SMILES

CC1=CCCC(C1/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)(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/h11-15,17-26,28,37-38H,16,27,29-30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,31-17-,32-18+,33-21+,34-23-,35-24-

InChIKey

CGHSLDCVYVQRJG-URLQBFNESA-N

Compound name

2,2-dimethyl-3-[(3Z,5E,7E,9E,11Z,13E,15E,17E,19Z,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohex-2-en-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	236.6
[M+Na]+	575.42232	244.5
[M+NH4]+	570.46692	228.4
[M+K]+	591.39626	233.9
[M-H]-	551.42582	244.3
[M+Na-2H]-	573.40777	239.6
[M]+	552.43255	240.9
[M]-	552.43365	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.44038

236.6

[M+Na]+

575.42232

244.5

[M+NH4]+

570.46692

228.4

[M+K]+

591.39626

233.9

[M-H]-

551.42582

244.3

[M+Na-2H]-

573.40777

239.6

[M]+

552.43255

240.9

[M]-

552.43365

240.9

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

Delta-carotene-1,2-epoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe