PubChemLite - 4-ketotorulene (C40H52O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(C)C)/C)/C

InChI

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

InChIKey

PQLCIULTTLEVLF-DRTFDKPYSA-N

Compound name

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-2,4,4-trimethylcyclohex-2-en-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	235.8
[M+Na]+	571.39102	235.5
[M-H]-	547.39452	231.4
[M+NH4]+	566.43562	243.6
[M+K]+	587.36496	223.0
[M+H-H2O]+	531.39906	230.0
[M+HCOO]-	593.40000	242.3
[M+CH3COO]-	607.41565	255.9
[M+Na-2H]-	569.37647	220.1
[M]+	548.40125	231.0
[M]-	548.40235	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.40908

235.8

[M+Na]+

571.39102

235.5

[M-H]-

547.39452

231.4

[M+NH4]+

566.43562

243.6

[M+K]+

587.36496

223.0

[M+H-H2O]+

531.39906

230.0

[M+HCOO]-

593.40000

242.3

[M+CH3COO]-

607.41565

255.9

[M+Na-2H]-

569.37647

220.1

[M]+

548.40125

231.0

[M]-

548.40235

231.0

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

4-ketotorulene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe