PubChemLite - Torulene (C40H54)

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/C=C(\C)/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/h11-16,18-27,29-30H,17,28,31H2,1-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+

InChIKey

AIBOHNYYKWYQMM-MXBSLTGDSA-N

Compound name

2-[(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]-1,3,3-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	246.3
[M+Na]+	557.41177	238.6
[M+NH4]+	552.45637	232.5
[M+K]+	573.38571	235.6
[M-H]-	533.41527	226.9
[M+Na-2H]-	555.39722	243.6
[M]+	534.42200	231.9
[M]-	534.42310	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.42983

246.3

[M+Na]+

557.41177

238.6

[M+NH4]+

552.45637

232.5

[M+K]+

573.38571

235.6

[M-H]-

533.41527

226.9

[M+Na-2H]-

555.39722

243.6

[M]+

534.42200

231.9

[M]-

534.42310

231.9

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

Torulene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe