PubChemLite - Chembl326746 (C26H40O5)

Structural Information

Molecular Formula

SMILES

CCCCCCOCC12C[C@H]3[C@@H](CC[C@]3(C)O)C4([C@]1(C(=CC2C4)C(C)C)C(=O)O)C=O

InChI

InChI=1S/C26H40O5/c1-5-6-7-8-11-31-16-25-14-21-19(9-10-23(21,4)30)24(15-27)13-18(25)12-20(17(2)3)26(24,25)22(28)29/h12,15,17-19,21,30H,5-11,13-14,16H2,1-4H3,(H,28,29)/t18?,19-,21+,23+,24?,25?,26+/m1/s1

InChIKey

UWSYLWGIHYVGML-NMQCGJKJSA-N

Compound name

(1R,4S,5S,8R)-9-formyl-2-(hexoxymethyl)-5-hydroxy-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-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]+	433.29485	208.6
[M+Na]+	455.27679	213.9
[M-H]-	431.28029	209.7
[M+NH4]+	450.32139	233.1
[M+K]+	471.25073	207.8
[M+H-H2O]+	415.28483	206.9
[M+HCOO]-	477.28577	217.8
[M+CH3COO]-	491.30142	227.6
[M+Na-2H]-	453.26224	205.8
[M]+	432.28702	212.9
[M]-	432.28812	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.29485

208.6

[M+Na]+

455.27679

213.9

[M-H]-

431.28029

209.7

[M+NH4]+

450.32139

233.1

[M+K]+

471.25073

207.8

[M+H-H2O]+

415.28483

206.9

[M+HCOO]-

477.28577

217.8

[M+CH3COO]-

491.30142

227.6

[M+Na-2H]-

453.26224

205.8

[M]+

432.28702

212.9

[M]-

432.28812

212.9

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

Chembl326746

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe