PubChemLite - Beta,chi-carotene (C40H52)

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/C2=C(C(=C(C=C2)C)C)C)/C)/C

InChI

InChI=1S/C40H52/c1-30(18-13-20-32(3)23-26-38-27-25-34(5)36(7)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-35(6)22-15-29-40(39,9)10/h11-14,16-21,23-28H,15,22,29H2,1-10H3/b12-11+,18-13+,19-14+,26-23+,28-24+,30-16+,31-17+,32-20+,33-21+

InChIKey

OBKAGPREMGURQY-GEWAIPMNSA-N

Compound name

1,2,3-trimethyl-4-[(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]benzene

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	235.5
[M+Na]+	555.39612	236.8
[M-H]-	531.39962	239.0
[M+NH4]+	550.44072	243.8
[M+K]+	571.37006	224.8
[M+H-H2O]+	515.40416	227.5
[M+HCOO]-	577.40510	246.1
[M+CH3COO]-	591.42075	255.8
[M+Na-2H]-	553.38157	222.0
[M]+	532.40635	233.8
[M]-	532.40745	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.41418

235.5

[M+Na]+

555.39612

236.8

[M-H]-

531.39962

239.0

[M+NH4]+

550.44072

243.8

[M+K]+

571.37006

224.8

[M+H-H2O]+

515.40416

227.5

[M+HCOO]-

577.40510

246.1

[M+CH3COO]-

591.42075

255.8

[M+Na-2H]-

553.38157

222.0

[M]+

532.40635

233.8

[M]-

532.40745

233.8

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

Beta,chi-carotene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe