Schembl3671489 (C21H30O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CCC4=CCO)C)O

InChI

InChI=1S/C21H30O3/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/h8,11,16-19,22,24H,3-7,9-10,12H2,1-2H3/t16-,17-,18-,19+,20-,21+/m0/s1

InChIKey

SBMHTRUNPKWTLU-LEZSPFLNSA-N

Compound name

(8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-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]+	331.226756	182.3
[M+Na]+	353.208698	187.7
[M-H]-	329.212204	184.1
[M+NH4]+	348.253303	203.8
[M+K]+	369.182638	180.7
[M+H-H2O]+	313.216740	176.8
[M+HCOO]-	375.217681	190.1
[M+CH3COO]-	389.233331	190.5
[M+Na-2H]-	351.194146	181.6
[M]+	330.21893142	175.0
[M]-	330.22002858	175.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.226756

182.3

[M+Na]+

353.208698

187.7

[M-H]-

329.212204

184.1

[M+NH4]+

348.253303

203.8

[M+K]+

369.182638

180.7

[M+H-H2O]+

313.216740

176.8

[M+HCOO]-

375.217681

190.1

[M+CH3COO]-

389.233331

190.5

[M+Na-2H]-

351.194146

181.6

[M]+

330.21893142

175.0

[M]-

330.22002858

175.0

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

Schembl3671489

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe