PubChemLite - Semi-alpha-carotenone (C40H56O2)

Structural Information

Molecular Formula

SMILES

CC1=CCCC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C(C)(C)CCCC(=O)C)/C)/C)(C)C

InChI

InChI=1S/C40H56O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1

InChIKey

OPGDFUSKKYCZKS-NTXLUARGSA-N

Compound name

(8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione

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	230.9
[M+Na]+	591.41726	245.9
[M-H]-	567.42076	231.2
[M+NH4]+	586.46186	243.6
[M+K]+	607.39120	246.2
[M+H-H2O]+	551.42530	236.3
[M+HCOO]-	613.42624	240.1
[M+CH3COO]-	627.44189	259.9
[M+Na-2H]-	589.40271	223.9
[M]+	568.42749	231.9
[M]-	568.42859	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.43532

230.9

[M+Na]+

591.41726

245.9

[M-H]-

567.42076

231.2

[M+NH4]+

586.46186

243.6

[M+K]+

607.39120

246.2

[M+H-H2O]+

551.42530

236.3

[M+HCOO]-

613.42624

240.1

[M+CH3COO]-

627.44189

259.9

[M+Na-2H]-

589.40271

223.9

[M]+

568.42749

231.9

[M]-

568.42859

231.9

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

Semi-alpha-carotenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe