Schembl9458803 (C21H28O3)

Structural Information

Molecular Formula

SMILES

C[C@]1\2C[C@@H]([C@H]3[C@H]([C@@H]1CC/C2=C\CO)CCC4=CC(=O)C=C[C@]34C)O

InChI

InChI=1S/C21H28O3/c1-20-9-7-15(23)11-14(20)3-5-16-17-6-4-13(8-10-22)21(17,2)12-18(24)19(16)20/h7-9,11,16-19,22,24H,3-6,10,12H2,1-2H3/b13-8+/t16-,17-,18-,19+,20-,21+/m0/s1

InChIKey

FIMYJWIQTVIDQB-QMERZLORSA-N

Compound name

(8S,9S,10R,11S,13S,14S,17E)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-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]+	329.211136	180.9
[M+Na]+	351.193078	187.4
[M-H]-	327.196584	183.2
[M+NH4]+	346.237683	202.6
[M+K]+	367.167018	180.3
[M+H-H2O]+	311.201120	175.3
[M+HCOO]-	373.202061	190.2
[M+CH3COO]-	387.217711	189.7
[M+Na-2H]-	349.178526	181.2
[M]+	328.20331142	175.1
[M]-	328.20440858	175.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.211136

180.9

[M+Na]+

351.193078

187.4

[M-H]-

327.196584

183.2

[M+NH4]+

346.237683

202.6

[M+K]+

367.167018

180.3

[M+H-H2O]+

311.201120

175.3

[M+HCOO]-

373.202061

190.2

[M+CH3COO]-

387.217711

189.7

[M+Na-2H]-

349.178526

181.2

[M]+

328.20331142

175.1

[M]-

328.20440858

175.1

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

Schembl9458803

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe