59137-48-3 (C30H38O)

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=O)/C)/C)C

InChI

InChI=1S/C30H38O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-24H,1-7H3/b9-8+,17-10+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+

InChIKey

WJIRXBXHLMIPEE-FXMPDBABSA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal

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]+	415.299546	208.8
[M+Na]+	437.281488	209.6
[M-H]-	413.284994	204.9
[M+NH4]+	432.326093	216.1
[M+K]+	453.255428	199.2
[M+H-H2O]+	397.289530	202.6
[M+HCOO]-	459.290471	213.4
[M+CH3COO]-	473.306121	228.3
[M+Na-2H]-	435.266936	197.1
[M]+	414.29172142	206.1
[M]-	414.29281858	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.299546

208.8

[M+Na]+

437.281488

209.6

[M-H]-

413.284994

204.9

[M+NH4]+

432.326093

216.1

[M+K]+

453.255428

199.2

[M+H-H2O]+

397.289530

202.6

[M+HCOO]-

459.290471

213.4

[M+CH3COO]-

473.306121

228.3

[M+Na-2H]-

435.266936

197.1

[M]+

414.29172142

206.1

[M]-

414.29281858

206.1

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

59137-48-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe