7635-03-2 (C23H37NO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OCCN(C)C)C

InChI

InChI=1S/C23H37NO2/c1-22-11-9-17(26-14-13-24(3)4)15-16(22)5-6-18-19-7-8-21(25)23(19,2)12-10-20(18)22/h5,17-20H,6-15H2,1-4H3/t17-,18-,19-,20-,22-,23-/m0/s1

InChIKey

RGEMJCLUPGZKTQ-WAUHAFJUSA-N

Compound name

(3S,8R,9S,10R,13S,14S)-3-[2-(dimethylamino)ethoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-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]+	360.289716	190.6
[M+Na]+	382.271658	193.7
[M-H]-	358.275164	195.3
[M+NH4]+	377.316263	212.1
[M+K]+	398.245598	189.3
[M+H-H2O]+	342.279700	183.1
[M+HCOO]-	404.280641	201.7
[M+CH3COO]-	418.296291	223.9
[M+Na-2H]-	380.257106	189.6
[M]+	359.28189142	186.5
[M]-	359.28298858	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.289716

190.6

[M+Na]+

382.271658

193.7

[M-H]-

358.275164

195.3

[M+NH4]+

377.316263

212.1

[M+K]+

398.245598

189.3

[M+H-H2O]+

342.279700

183.1

[M+HCOO]-

404.280641

201.7

[M+CH3COO]-

418.296291

223.9

[M+Na-2H]-

380.257106

189.6

[M]+

359.28189142

186.5

[M]-

359.28298858

186.5

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

7635-03-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe