PubChemLite - Schembl2837323 (C40H62O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(CC1)O)(C)C)/C=C/C(=C/C=C/C(=C/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C

InChI

InChI=1S/C40H62O/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)27-29-38-37(8)28-30-39(41)40(38,9)10/h16-19,22-24,26-27,29,39,41H,11-15,20-21,25,28,30H2,1-10H3/b22-16+,29-27+,32-18+,33-19+,34-23+,35-24+,36-26+

InChIKey

XRRPXKKWZOYQNP-RDRJWQLRSA-N

Compound name

3-[(1E,3E,5E,7E,11E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,11,15,19,23-octaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol

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]+	559.48732	247.6
[M+Na]+	581.46926	245.0
[M-H]-	557.47276	232.6
[M+NH4]+	576.51386	245.0
[M+K]+	597.44320	234.7
[M+H-H2O]+	541.47730	241.3
[M+HCOO]-	603.47824	242.0
[M+CH3COO]-	617.49389	259.7
[M+Na-2H]-	579.45471	230.6
[M]+	558.47949	236.1
[M]-	558.48059	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.48732

247.6

[M+Na]+

581.46926

245.0

[M-H]-

557.47276

232.6

[M+NH4]+

576.51386

245.0

[M+K]+

597.44320

234.7

[M+H-H2O]+

541.47730

241.3

[M+HCOO]-

603.47824

242.0

[M+CH3COO]-

617.49389

259.7

[M+Na-2H]-

579.45471

230.6

[M]+

558.47949

236.1

[M]-

558.48059

236.1

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

Schembl2837323

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe