PubChemLite - Androstan-3-one, 2coome deriv. (C23H32O6)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CCC2[C@@]1(CCC3C2CC[C@]45[C@@]3(CC(C(=O)[C@H]4O5)C(=O)OC)C)C

InChI

InChI=1S/C23H32O6/c1-12(24)28-17-6-5-15-13-7-10-23-19(29-23)18(25)14(20(26)27-4)11-22(23,3)16(13)8-9-21(15,17)2/h13-17,19H,5-11H2,1-4H3/t13?,14?,15?,16?,17-,19+,21-,22+,23+/m0/s1

InChIKey

IXMXQELLDDERMO-PTNOSFQUSA-N

Compound name

methyl (2R,6S,8S,15S,16S)-15-acetyloxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carboxylate

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]+	405.22716	196.0
[M+Na]+	427.20910	202.4
[M-H]-	403.21260	202.1
[M+NH4]+	422.25370	211.3
[M+K]+	443.18304	201.0
[M+H-H2O]+	387.21714	191.6
[M+HCOO]-	449.21808	200.2
[M+CH3COO]-	463.23373	226.6
[M+Na-2H]-	425.19455	195.8
[M]+	404.21933	199.1
[M]-	404.22043	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.22716

196.0

[M+Na]+

427.20910

202.4

[M-H]-

403.21260

202.1

[M+NH4]+

422.25370

211.3

[M+K]+

443.18304

201.0

[M+H-H2O]+

387.21714

191.6

[M+HCOO]-

449.21808

200.2

[M+CH3COO]-

463.23373

226.6

[M+Na-2H]-

425.19455

195.8

[M]+

404.21933

199.1

[M]-

404.22043

199.1

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

Androstan-3-one, 2coome deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe