PubChemLite - 3,4-didehydro-beta,beta-caroten-2-one (C40H52O)

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=CC(=O)C2(C)C)C)/C)/C

InChI

InChI=1S/C40H52O/c1-30(18-13-20-32(3)23-26-36-34(5)22-15-29-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-27-37-35(6)25-28-38(41)40(37,9)10/h11-14,16-21,23-28H,15,22,29H2,1-10H3/b12-11+,18-13+,19-14+,26-23+,27-24+,30-16+,31-17+,32-20+,33-21+

InChIKey

WOXFCLQUFVJAEV-VTSYBOBWSA-N

Compound name

4,6,6-trimethyl-5-[(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]cyclohexa-2,4-dien-1-one

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]+	549.40908	233.4
[M+Na]+	571.39102	235.0
[M-H]-	547.39452	236.8
[M+NH4]+	566.43562	242.9
[M+K]+	587.36496	223.8
[M+H-H2O]+	531.39906	226.7
[M+HCOO]-	593.40000	243.1
[M+CH3COO]-	607.41565	256.9
[M+Na-2H]-	569.37647	221.0
[M]+	548.40125	231.5
[M]-	548.40235	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.40908

233.4

[M+Na]+

571.39102

235.0

[M-H]-

547.39452

236.8

[M+NH4]+

566.43562

242.9

[M+K]+

587.36496

223.8

[M+H-H2O]+

531.39906

226.7

[M+HCOO]-

593.40000

243.1

[M+CH3COO]-

607.41565

256.9

[M+Na-2H]-

569.37647

221.0

[M]+

548.40125

231.5

[M]-

548.40235

231.5

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

3,4-didehydro-beta,beta-caroten-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe