Chembl115101 (C26H38O4)

Structural Information

Molecular Formula

SMILES

CCCCCCOCC12CC3=C(CC[C@H]3C4([C@]1(C(=CC2C4)C(C)C)C(=O)O)C=O)C

InChI

InChI=1S/C26H38O4/c1-5-6-7-8-11-30-16-25-14-20-18(4)9-10-21(20)24(15-27)13-19(25)12-22(17(2)3)26(24,25)23(28)29/h12,15,17,19,21H,5-11,13-14,16H2,1-4H3,(H,28,29)/t19?,21-,24?,25?,26+/m1/s1

InChIKey

ZPSHOKYSYZJMRB-NRBDWONYSA-N

Compound name

(1R,8R)-9-formyl-2-(hexoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]trideca-4,12-diene-1-carboxylic 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]+	415.284276	207.2
[M+Na]+	437.266218	212.7
[M-H]-	413.269724	209.8
[M+NH4]+	432.310823	231.3
[M+K]+	453.240158	206.6
[M+H-H2O]+	397.274260	204.1
[M+HCOO]-	459.275201	219.2
[M+CH3COO]-	473.290851	227.6
[M+Na-2H]-	435.251666	203.3
[M]+	414.27645142	212.4
[M]-	414.27754858	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.284276

207.2

[M+Na]+

437.266218

212.7

[M-H]-

413.269724

209.8

[M+NH4]+

432.310823

231.3

[M+K]+

453.240158

206.6

[M+H-H2O]+

397.274260

204.1

[M+HCOO]-

459.275201

219.2

[M+CH3COO]-

473.290851

227.6

[M+Na-2H]-

435.251666

203.3

[M]+

414.27645142

212.4

[M]-

414.27754858

212.4

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

Chembl115101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe