PubChemLite - Schembl8504311 (C31H38O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H38O4/c1-24(16-10-18-26(3)20-12-22-28(5)30(32)33)14-8-9-15-25(2)17-11-19-27(4)21-13-23-29(6)31(34)35-7/h8-23H,1-7H3,(H,32,33)/b9-8+,16-10+,17-11+,20-12+,21-13+,24-14+,25-15+,26-18+,27-19+,28-22+,29-23+

InChIKey

MTDKWFMKYDMSLI-SGXYKMMNSA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-methoxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic 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]+	475.28428	212.5
[M+Na]+	497.26622	227.6
[M-H]-	473.26972	216.1
[M+NH4]+	492.31082	225.9
[M+K]+	513.24016	225.0
[M+H-H2O]+	457.27426	216.7
[M+HCOO]-	519.27520	214.0
[M+CH3COO]-	533.29085	234.9
[M+Na-2H]-	495.25167	207.8
[M]+	474.27645	210.9
[M]-	474.27755	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.28428

212.5

[M+Na]+

497.26622

227.6

[M-H]-

473.26972

216.1

[M+NH4]+

492.31082

225.9

[M+K]+

513.24016

225.0

[M+H-H2O]+

457.27426

216.7

[M+HCOO]-

519.27520

214.0

[M+CH3COO]-

533.29085

234.9

[M+Na-2H]-

495.25167

207.8

[M]+

474.27645

210.9

[M]-

474.27755

210.9

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

Schembl8504311

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe