PubChemLite - Schembl2837875 (C40H54O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H54O/c1-33(2)18-12-21-36(6)24-15-27-38(8)26-14-23-35(5)20-10-11-30-40(32-41)31-17-29-39(9)28-16-25-37(7)22-13-19-34(3)4/h10-11,13-18,20,22-32,34H,12,19,21H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,31-17+,35-20+,36-24+,37-25+,38-26+,39-29+,40-30-

InChIKey

RVITUWWAPCDXAD-BUHXKAACSA-N

Compound name

(2Z,4E,6E,8E,10E,12E,14E)-7,11,15,19-tetramethyl-2-[(1E,3E,5E,7E,9E)-4,8,12-trimethyltrideca-1,3,5,7,9-pentaenyl]icosa-2,4,6,8,10,12,14,18-octaenal

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]+	551.42478	234.8
[M+Na]+	573.40672	251.5
[M-H]-	549.41022	234.5
[M+NH4]+	568.45132	248.3
[M+K]+	589.38066	252.3
[M+H-H2O]+	533.41476	238.7
[M+HCOO]-	595.41570	235.3
[M+CH3COO]-	609.43135	255.8
[M+Na-2H]-	571.39217	228.8
[M]+	550.41695	233.7
[M]-	550.41805	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.42478

234.8

[M+Na]+

573.40672

251.5

[M-H]-

549.41022

234.5

[M+NH4]+

568.45132

248.3

[M+K]+

589.38066

252.3

[M+H-H2O]+

533.41476

238.7

[M+HCOO]-

595.41570

235.3

[M+CH3COO]-

609.43135

255.8

[M+Na-2H]-

571.39217

228.8

[M]+

550.41695

233.7

[M]-

550.41805

233.7

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

Schembl2837875

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe