PubChemLite - 31063-33-9 (C40H56)

Structural Information

Molecular Formula

SMILES

CC1=CCCC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)(C)C

InChI

InChI=1S/C40H56/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/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+/t39-/m0/s1

InChIKey

WGIYGODPCLMGQH-GOXCNPTKSA-N

Compound name

(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-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]+	537.44548	239.2
[M+Na]+	559.42742	237.3
[M-H]-	535.43092	238.3
[M+NH4]+	554.47202	241.4
[M+K]+	575.40136	225.2
[M+H-H2O]+	519.43546	232.8
[M+HCOO]-	581.43640	240.0
[M+CH3COO]-	595.45205	254.8
[M+Na-2H]-	557.41287	223.4
[M]+	536.43765	236.5
[M]-	536.43875	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.44548

239.2

[M+Na]+

559.42742

237.3

[M-H]-

535.43092

238.3

[M+NH4]+

554.47202

241.4

[M+K]+

575.40136

225.2

[M+H-H2O]+

519.43546

232.8

[M+HCOO]-

581.43640

240.0

[M+CH3COO]-

595.45205

254.8

[M+Na-2H]-

557.41287

223.4

[M]+

536.43765

236.5

[M]-

536.43875

236.5

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

31063-33-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe