PubChemLite - Schembl4289344 (C30H36O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H36O4/c1-23(15-9-17-25(3)19-11-21-27(5)29(31)32)13-7-8-14-24(2)16-10-18-26(4)20-12-22-28(6)30(33)34/h7-22H,1-6H3,(H,31,32)(H,33,34)/b8-7+,15-9+,16-10+,19-11+,20-12+,23-13+,24-14+,25-17+,26-18+,27-21+,28-22+

InChIKey

YMOJEHLMENKTSQ-GVCQAPIFSA-N

Compound name

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

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]+	461.26863	206.4
[M+Na]+	483.25057	212.8
[M+NH4]+	478.29517	209.9
[M+K]+	499.22451	210.8
[M-H]-	459.25407	207.8
[M+Na-2H]-	481.23602	213.9
[M]+	460.26080	207.6
[M]-	460.26190	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.26863

206.4

[M+Na]+

483.25057

212.8

[M+NH4]+

478.29517

209.9

[M+K]+

499.22451

210.8

[M-H]-

459.25407

207.8

[M+Na-2H]-

481.23602

213.9

[M]+

460.26080

207.6

[M]-

460.26190

207.6

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

Schembl4289344

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe