Chembl4525797 (C25H34O7)

Structural Information

Molecular Formula

SMILES

CCCC1(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C)O

InChI

InChI=1S/C25H34O7/c1-4-8-24(30)31-20-11-17-16-6-5-14-10-15(27)7-9-22(14,2)21(16)18(28)12-23(17,3)25(20,32-24)19(29)13-26/h7,9-10,16-18,20-21,26,28,30H,4-6,8,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22-,23-,24?,25+/m0/s1

InChIKey

HDGUJHRQHWTOIY-TUISPTSDSA-N

Compound name

(1S,2S,4R,8S,9S,11S,12S,13R)-6,11-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

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]+	447.237716	203.4
[M+Na]+	469.219658	210.1
[M-H]-	445.223164	206.3
[M+NH4]+	464.264263	223.0
[M+K]+	485.193598	206.6
[M+H-H2O]+	429.227700	200.1
[M+HCOO]-	491.228641	206.0
[M+CH3COO]-	505.244291	210.7
[M+Na-2H]-	467.205106	204.4
[M]+	446.22989142	203.9
[M]-	446.23098858	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.237716

203.4

[M+Na]+

469.219658

210.1

[M-H]-

445.223164

206.3

[M+NH4]+

464.264263

223.0

[M+K]+

485.193598

206.6

[M+H-H2O]+

429.227700

200.1

[M+HCOO]-

491.228641

206.0

[M+CH3COO]-

505.244291

210.7

[M+Na-2H]-

467.205106

204.4

[M]+

446.22989142

203.9

[M]-

446.23098858

203.9

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

Chembl4525797

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe