PubChemLite - Cryptoxanthin epoxide (C40H56O2)

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(CC(CC2(O3)C)O)(C)C)/C)/C

InChI

InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-24-36-34(5)22-15-26-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)25-27-40-38(8,9)28-35(41)29-39(40,10)42-40/h11-14,16-21,23-25,27,35,41H,15,22,26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,24-23+,27-25+,30-16+,31-17+,32-20+,33-21+

InChIKey

CMOLUFWHADIFGS-JEFJXCMXSA-N

Compound name

1,5,5-trimethyl-6-[(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]heptan-3-ol

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]+	569.43532	236.4
[M+Na]+	591.41726	244.3
[M+NH4]+	586.46186	245.0
[M+K]+	607.39120	231.0
[M-H]-	567.42076	244.7
[M+Na-2H]-	589.40271	241.6
[M]+	568.42749	241.3
[M]-	568.42859	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.43532

236.4

[M+Na]+

591.41726

244.3

[M+NH4]+

586.46186

245.0

[M+K]+

607.39120

231.0

[M-H]-

567.42076

244.7

[M+Na-2H]-

589.40271

241.6

[M]+

568.42749

241.3

[M]-

568.42859

241.3

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

Cryptoxanthin epoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe