PubChemLite - Retrodehydro-?-carotene (C40H54)

Structural Information

Molecular Formula

SMILES

CC\1=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\CC=C(C)C)\C)\C)\C)(C)C

InChI

InChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-30H,13,17,31H2,1-10H3/b19-11+,20-12+,24-15+,25-14+,27-16+,33-22+,34-23+,35-21+,36-26+,37-29+,39-30-

InChIKey

UTAFUWBLXSBGIT-OSZCQGCRSA-N

Compound name

(6E)-6-[(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-3,7,12,16,20,24-hexamethylpentacosa-2,4,6,8,10,12,14,16,18,20,23-undecaenylidene]-1,5,5-trimethylcyclohexene

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]+	535.42983	237.1
[M+Na]+	557.41177	235.6
[M-H]-	533.41527	236.2
[M+NH4]+	552.45637	240.5
[M+K]+	573.38571	222.9
[M+H-H2O]+	517.41981	230.8
[M+HCOO]-	579.42075	239.6
[M+CH3COO]-	593.43640	253.5
[M+Na-2H]-	555.39722	221.4
[M]+	534.42200	233.7
[M]-	534.42310	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.42983

237.1

[M+Na]+

557.41177

235.6

[M-H]-

533.41527

236.2

[M+NH4]+

552.45637

240.5

[M+K]+

573.38571

222.9

[M+H-H2O]+

517.41981

230.8

[M+HCOO]-

579.42075

239.6

[M+CH3COO]-

593.43640

253.5

[M+Na-2H]-

555.39722

221.4

[M]+

534.42200

233.7

[M]-

534.42310

233.7

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

Retrodehydro-?-carotene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe