PubChemLite - Bisdehydro-beta-carotene/ tetradehydro-beta-carotene (C40H52)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC=C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C=CCC2(C)C)C)\C)\C)/C)/C

InChI

InChI=1S/C40H52/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)26-28-38-36(6)24-16-30-40(38,9)10/h11-28H,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+

InChIKey

BKZTVLROJALEDI-JLTXGRSLSA-N

Compound name

2,6,6-trimethyl-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-1,3-diene

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]+	533.41418	233.3
[M+Na]+	555.39612	234.8
[M-H]-	531.39962	236.8
[M+NH4]+	550.44072	243.4
[M+K]+	571.37006	223.2
[M+H-H2O]+	515.40416	226.0
[M+HCOO]-	577.40510	244.1
[M+CH3COO]-	591.42075	253.9
[M+Na-2H]-	553.38157	221.9
[M]+	532.40635	231.6
[M]-	532.40745	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.41418

233.3

[M+Na]+

555.39612

234.8

[M-H]-

531.39962

236.8

[M+NH4]+

550.44072

243.4

[M+K]+

571.37006

223.2

[M+H-H2O]+

515.40416

226.0

[M+HCOO]-

577.40510

244.1

[M+CH3COO]-

591.42075

253.9

[M+Na-2H]-

553.38157

221.9

[M]+

532.40635

231.6

[M]-

532.40745

231.6

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

Bisdehydro-beta-carotene/ tetradehydro-beta-carotene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe