PubChemLite - Schembl2840626 (C40H52O)

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)/C=C/C=C(\C)/C=C/C=C(\C)/C=O)/C)/C)/C)C

InChI

InChI=1S/C40H52O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-20,22-32H,12,21H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,30-17+,34-19+,35-20+,36-24+,37-25+,38-26+,39-29+,40-31+

InChIKey

FPLASDSFNINBIY-NXUFVKJASA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaenal

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	233.8
[M+Na]+	571.39102	251.1
[M-H]-	547.39452	234.3
[M+NH4]+	566.43562	247.6
[M+K]+	587.36496	251.3
[M+H-H2O]+	531.39906	237.7
[M+HCOO]-	593.40000	235.0
[M+CH3COO]-	607.41565	254.4
[M+Na-2H]-	569.37647	228.2
[M]+	548.40125	232.4
[M]-	548.40235	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.40908

233.8

[M+Na]+

571.39102

251.1

[M-H]-

547.39452

234.3

[M+NH4]+

566.43562

247.6

[M+K]+

587.36496

251.3

[M+H-H2O]+

531.39906

237.7

[M+HCOO]-

593.40000

235.0

[M+CH3COO]-

607.41565

254.4

[M+Na-2H]-

569.37647

228.2

[M]+

548.40125

232.4

[M]-

548.40235

232.4

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

Schembl2840626

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe