PubChemLite - Steroid (C26H44N2O)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H]1CC[C@H]2[C@]1(CC[C@@H]3[C@@H]2CC=C4[C@]3(CC[C@@H](C4)N(C)C)C)C)N(C)C(=O)C

InChI

InChI=1S/C26H44N2O/c1-17(28(7)18(2)29)22-10-11-23-21-9-8-19-16-20(27(5)6)12-14-25(19,3)24(21)13-15-26(22,23)4/h8,17,20-24H,9-16H2,1-7H3/t17-,20+,21-,22+,23-,24-,25-,26+/m1/s1

InChIKey

DNVZSDMHLPWULM-PFJMVCNFSA-N

Compound name

N-[(1R)-1-[(3S,8R,9R,10S,13R,14R,17R)-3-(dimethylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamide

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]+	401.35265	202.3
[M+Na]+	423.33459	202.8
[M-H]-	399.33809	207.5
[M+NH4]+	418.37919	222.3
[M+K]+	439.30853	200.0
[M+H-H2O]+	383.34263	195.1
[M+HCOO]-	445.34357	211.5
[M+CH3COO]-	459.35922	240.0
[M+Na-2H]-	421.32004	197.4
[M]+	400.34482	196.9
[M]-	400.34592	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.35265

202.3

[M+Na]+

423.33459

202.8

[M-H]-

399.33809

207.5

[M+NH4]+

418.37919

222.3

[M+K]+

439.30853

200.0

[M+H-H2O]+

383.34263

195.1

[M+HCOO]-

445.34357

211.5

[M+CH3COO]-

459.35922

240.0

[M+Na-2H]-

421.32004

197.4

[M]+

400.34482

196.9

[M]-

400.34592

196.9

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

Steroid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe