113930-13-5 (C25H34O7)

Structural Information

Molecular Formula

SMILES

CCCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)C

InChI

InChI=1S/C25H34O7/c1-4-5-21(30)32-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31)19(29)13-26/h8-10,16-18,20,22,26,28,31H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,22+,23-,24-,25+/m0/s1

InChIKey

MNVQDRXNQLFAHB-OTUUEPHNSA-N

Compound name

[(8S,9S,10R,11S,13S,14S,16R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] butanoate

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	205.3
[M+Na]+	469.219658	210.2
[M-H]-	445.223164	205.6
[M+NH4]+	464.264263	222.9
[M+K]+	485.193598	205.9
[M+H-H2O]+	429.227700	201.2
[M+HCOO]-	491.228641	210.0
[M+CH3COO]-	505.244291	227.8
[M+Na-2H]-	467.205106	203.9
[M]+	446.22989142	204.4
[M]-	446.23098858	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.237716

205.3

[M+Na]+

469.219658

210.2

[M-H]-

445.223164

205.6

[M+NH4]+

464.264263

222.9

[M+K]+

485.193598

205.9

[M+H-H2O]+

429.227700

201.2

[M+HCOO]-

491.228641

210.0

[M+CH3COO]-

505.244291

227.8

[M+Na-2H]-

467.205106

203.9

[M]+

446.22989142

204.4

[M]-

446.23098858

204.4

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

113930-13-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe