PubChemLite - Schembl2834930 (C31H42O3)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=O)/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)CCC(C)(C)OC

InChI

InChI=1S/C31H42O3/c1-25(14-9-10-15-26(2)18-12-20-28(4)24-32)16-11-17-27(3)19-13-21-29(5)30(33)22-23-31(6,7)34-8/h9-21,24H,22-23H2,1-8H3/b10-9+,16-11+,18-12+,19-13+,25-14+,26-15+,27-17+,28-20+,29-21+

InChIKey

YBVHJCLVFBRGGU-HNGFKUQUSA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E,16E,18E)-23-methoxy-2,6,11,15,19,23-hexamethyl-20-oxotetracosa-2,4,6,8,10,12,14,16,18-nonaenal

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]+	463.32068	211.5
[M+Na]+	485.30262	225.7
[M-H]-	461.30612	212.8
[M+NH4]+	480.34722	224.0
[M+K]+	501.27656	224.4
[M+H-H2O]+	445.31066	213.8
[M+HCOO]-	507.31160	218.4
[M+CH3COO]-	521.32725	237.1
[M+Na-2H]-	483.28807	206.2
[M]+	462.31285	213.0
[M]-	462.31395	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.32068

211.5

[M+Na]+

485.30262

225.7

[M-H]-

461.30612

212.8

[M+NH4]+

480.34722

224.0

[M+K]+

501.27656

224.4

[M+H-H2O]+

445.31066

213.8

[M+HCOO]-

507.31160

218.4

[M+CH3COO]-

521.32725

237.1

[M+Na-2H]-

483.28807

206.2

[M]+

462.31285

213.0

[M]-

462.31395

213.0

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

Schembl2834930

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe