Chembl115190 (C26H38O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H38O5/c1-5-6-7-8-9-31-15-25-13-19-17(4)22(28)11-21(19)24(14-27)12-18(25)10-20(16(2)3)26(24,25)23(29)30/h10,14,16-19,21H,5-9,11-13,15H2,1-4H3,(H,29,30)/t17-,18?,19+,21+,24?,25?,26-/m0/s1

InChIKey

BKZCWAIQCBLYOI-FYLHXYIASA-N

Compound name

(1R,4S,5S,8R)-9-formyl-2-(hexoxymethyl)-5-methyl-6-oxo-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]+	431.279176	207.7
[M+Na]+	453.261118	213.1
[M-H]-	429.264624	210.1
[M+NH4]+	448.305723	231.2
[M+K]+	469.235058	207.4
[M+H-H2O]+	413.269160	205.6
[M+HCOO]-	475.270101	218.6
[M+CH3COO]-	489.285751	230.7
[M+Na-2H]-	451.246566	203.3
[M]+	430.27135142	212.8
[M]-	430.27244858	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.279176

207.7

[M+Na]+

453.261118

213.1

[M-H]-

429.264624

210.1

[M+NH4]+

448.305723

231.2

[M+K]+

469.235058

207.4

[M+H-H2O]+

413.269160

205.6

[M+HCOO]-

475.270101

218.6

[M+CH3COO]-

489.285751

230.7

[M+Na-2H]-

451.246566

203.3

[M]+

430.27135142

212.8

[M]-

430.27244858

212.8

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

Chembl115190

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe