PubChemLite - [(2r,10s,13s,17s)-2-carbamoyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (C22H33NO4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CCC2[C@@]1(CCC3C2CCC4[C@@]3(C[C@H](C(=O)C4)C(=O)N)C)C

InChI

InChI=1S/C22H33NO4/c1-12(24)27-19-7-6-16-14-5-4-13-10-18(25)15(20(23)26)11-22(13,3)17(14)8-9-21(16,19)2/h13-17,19H,4-11H2,1-3H3,(H2,23,26)/t13?,14?,15-,16?,17?,19+,21+,22+/m1/s1

InChIKey

NSRFUDBYSKPHCF-NSDKTTBQSA-N

Compound name

[(2R,10S,13S,17S)-2-carbamoyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate

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]+	376.24825	190.8
[M+Na]+	398.23019	194.0
[M-H]-	374.23369	193.7
[M+NH4]+	393.27479	210.6
[M+K]+	414.20413	189.8
[M+H-H2O]+	358.23823	185.3
[M+HCOO]-	420.23917	198.2
[M+CH3COO]-	434.25482	223.2
[M+Na-2H]-	396.21564	187.5
[M]+	375.24042	183.8
[M]-	375.24152	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.24825

190.8

[M+Na]+

398.23019

194.0

[M-H]-

374.23369

193.7

[M+NH4]+

393.27479

210.6

[M+K]+

414.20413

189.8

[M+H-H2O]+

358.23823

185.3

[M+HCOO]-

420.23917

198.2

[M+CH3COO]-

434.25482

223.2

[M+Na-2H]-

396.21564

187.5

[M]+

375.24042

183.8

[M]-

375.24152

183.8

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

[(2r,10s,13s,17s)-2-carbamoyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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