PubChemLite - Androstan-3-one deriv. (C19H28O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3C(C1CC[C@@H]2O)CC[C@]45[C@@]3(CCC(=O)[C@H]4O5)C

InChI

InChI=1S/C19H28O3/c1-17-8-6-13-11(12(17)3-4-15(17)21)5-10-19-16(22-19)14(20)7-9-18(13,19)2/h11-13,15-16,21H,3-10H2,1-2H3/t11?,12?,13?,15-,16+,17-,18+,19+/m0/s1

InChIKey

FNRMBSNOUHBOND-GTLPUUDJSA-N

Compound name

(2R,6S,8S,15S,16S)-15-hydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-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]+	305.21114	173.5
[M+Na]+	327.19308	181.3
[M-H]-	303.19658	179.3
[M+NH4]+	322.23768	192.4
[M+K]+	343.16702	178.2
[M+H-H2O]+	287.20112	168.3
[M+HCOO]-	349.20206	179.3
[M+CH3COO]-	363.21771	182.8
[M+Na-2H]-	325.17853	176.3
[M]+	304.20331	171.6
[M]-	304.20441	171.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.21114

173.5

[M+Na]+

327.19308

181.3

[M-H]-

303.19658

179.3

[M+NH4]+

322.23768

192.4

[M+K]+

343.16702

178.2

[M+H-H2O]+

287.20112

168.3

[M+HCOO]-

349.20206

179.3

[M+CH3COO]-

363.21771

182.8

[M+Na-2H]-

325.17853

176.3

[M]+

304.20331

171.6

[M]-

304.20441

171.6

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

Androstan-3-one deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe