PubChemLite - Schembl2836407 (C40H60O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H60O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-16,19-21,23-28,30,41H,13,17-18,22,29,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+

InChIKey

RFXBQLOSFSXIMN-URMRDFKVSA-N

Compound name

(6E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,24,26,30-undecaen-2-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]+	557.47168	235.0
[M+Na]+	579.45362	240.9
[M+NH4]+	574.49822	237.6
[M+K]+	595.42756	238.4
[M-H]-	555.45712	229.8
[M+Na-2H]-	577.43907	238.7
[M]+	556.46385	234.5
[M]-	556.46495	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.47168

235.0

[M+Na]+

579.45362

240.9

[M+NH4]+

574.49822

237.6

[M+K]+

595.42756

238.4

[M-H]-

555.45712

229.8

[M+Na-2H]-

577.43907

238.7

[M]+

556.46385

234.5

[M]-

556.46495

234.5

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

Schembl2836407

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe