PubChemLite - 17-hdhpg (C21H28O3)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)C)O

InChI

InChI=1S/C21H28O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4-5,12,16-18,24H,6-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

InChIKey

JBVNBBXAMBZTMQ-CEGNMAFCSA-N

Compound name

(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-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]+	329.21114	180.5
[M+Na]+	351.19308	187.2
[M-H]-	327.19658	184.1
[M+NH4]+	346.23768	204.4
[M+K]+	367.16702	181.5
[M+H-H2O]+	311.20112	174.7
[M+HCOO]-	373.20206	190.3
[M+CH3COO]-	387.21771	189.9
[M+Na-2H]-	349.17853	181.7
[M]+	328.20331	175.9
[M]-	328.20441	175.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.21114

180.5

[M+Na]+

351.19308

187.2

[M-H]-

327.19658

184.1

[M+NH4]+

346.23768

204.4

[M+K]+

367.16702

181.5

[M+H-H2O]+

311.20112

174.7

[M+HCOO]-

373.20206

190.3

[M+CH3COO]-

387.21771

189.9

[M+Na-2H]-

349.17853

181.7

[M]+

328.20331

175.9

[M]-

328.20441

175.9

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

17-hdhpg

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe