PubChemLite - Chembl296343 (C26H38O3S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@H]2[C@@H]1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)CSC5CCCCC5

InChI

InChI=1S/C26H38O3S/c1-16(2)22-11-18-12-24(14-27)21-10-9-17(3)20(21)13-25(18,26(22,24)23(28)29)15-30-19-7-5-4-6-8-19/h11,14,16-21H,4-10,12-13,15H2,1-3H3,(H,28,29)/t17-,18?,20-,21-,24?,25?,26?/m1/s1

InChIKey

WTZKICADKVBVGA-MQBXAFLNSA-N

Compound name

(4R,5R,8R)-2-(cyclohexylsulfanylmethyl)-9-formyl-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]+	431.26146	208.9
[M+Na]+	453.24340	212.3
[M-H]-	429.24690	213.2
[M+NH4]+	448.28800	232.5
[M+K]+	469.21734	206.6
[M+H-H2O]+	413.25144	206.0
[M+HCOO]-	475.25238	212.1
[M+CH3COO]-	489.26803	215.7
[M+Na-2H]-	451.22885	202.4
[M]+	430.25363	208.4
[M]-	430.25473	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.26146

208.9

[M+Na]+

453.24340

212.3

[M-H]-

429.24690

213.2

[M+NH4]+

448.28800

232.5

[M+K]+

469.21734

206.6

[M+H-H2O]+

413.25144

206.0

[M+HCOO]-

475.25238

212.1

[M+CH3COO]-

489.26803

215.7

[M+Na-2H]-

451.22885

202.4

[M]+

430.25363

208.4

[M]-

430.25473

208.4

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

Chembl296343

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe