PubChemLite - Schembl2835511 (C30H36O3)

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

InChI

InChI=1S/C30H36O3/c1-24(15-9-17-26(3)19-11-21-28(5)23-31)13-7-8-14-25(2)16-10-18-27(4)20-12-22-29(6)30(32)33/h7-23H,1-6H3,(H,32,33)/b8-7+,15-9+,16-10+,19-11+,20-12+,24-13+,25-14+,26-17+,27-18+,28-21+,29-22+

InChIKey

HJBGYTGFYJLBGT-KEFRQDFBSA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-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]+	445.27373	206.4
[M+Na]+	467.25567	221.6
[M-H]-	443.25917	208.2
[M+NH4]+	462.30027	217.5
[M+K]+	483.22961	218.3
[M+H-H2O]+	427.26371	210.0
[M+HCOO]-	489.26465	210.5
[M+CH3COO]-	503.28030	229.8
[M+Na-2H]-	465.24112	201.9
[M]+	444.26590	204.8
[M]-	444.26700	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.27373

206.4

[M+Na]+

467.25567

221.6

[M-H]-

443.25917

208.2

[M+NH4]+

462.30027

217.5

[M+K]+

483.22961

218.3

[M+H-H2O]+

427.26371

210.0

[M+HCOO]-

489.26465

210.5

[M+CH3COO]-

503.28030

229.8

[M+Na-2H]-

465.24112

201.9

[M]+

444.26590

204.8

[M]-

444.26700

204.8

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

Schembl2835511

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe