PubChemLite - Schembl2841251 (C26H36O3)

Structural Information

Molecular Formula

SMILES

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/C26H36O3/c1-21(12-8-9-13-23(3)20-27)14-10-15-22(2)16-11-17-24(4)25(28)18-19-26(5,6)29-7/h8-17,20H,18-19H2,1-7H3/b9-8+,14-10+,16-11+,21-12+,22-15+,23-13+,24-17+

InChIKey

UPQWPKXSLBUERR-IATSONSVSA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E)-19-methoxy-2,7,11,15,19-pentamethyl-16-oxoicosa-2,4,6,8,10,12,14-heptaenal

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]+	397.27373	201.4
[M+Na]+	419.25567	210.8
[M-H]-	395.25917	197.5
[M+NH4]+	414.30027	207.9
[M+K]+	435.22961	196.7
[M+H-H2O]+	379.26371	195.6
[M+HCOO]-	441.26465	207.1
[M+CH3COO]-	455.28030	224.7
[M+Na-2H]-	417.24112	193.8
[M]+	396.26590	199.7
[M]-	396.26700	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.27373

201.4

[M+Na]+

419.25567

210.8

[M-H]-

395.25917

197.5

[M+NH4]+

414.30027

207.9

[M+K]+

435.22961

196.7

[M+H-H2O]+

379.26371

195.6

[M+HCOO]-

441.26465

207.1

[M+CH3COO]-

455.28030

224.7

[M+Na-2H]-

417.24112

193.8

[M]+

396.26590

199.7

[M]-

396.26700

199.7

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

Schembl2841251

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe