PubChemLite - Brn 4189759 (C22H40N2O)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4N(C)CCN)C)O

InChI

InChI=1S/C22H40N2O/c1-21-10-8-16(25)14-15(21)4-5-17-18-6-7-20(24(3)13-12-23)22(18,2)11-9-19(17)21/h15-20,25H,4-14,23H2,1-3H3/t15-,16-,17-,18-,19-,20-,21-,22-/m0/s1

InChIKey

NDAWUPLIPPNPGL-JOFXYRRGSA-N

Compound name

(3S,5S,8R,9S,10S,13S,14S,17S)-17-[2-aminoethyl(methyl)amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	349.32134	187.8
[M+Na]+	371.30328	189.2
[M-H]-	347.30678	190.2
[M+NH4]+	366.34788	208.6
[M+K]+	387.27722	184.1
[M+H-H2O]+	331.31132	181.1
[M+HCOO]-	393.31226	196.3
[M+CH3COO]-	407.32791	194.6
[M+Na-2H]-	369.28873	185.7
[M]+	348.31351	178.0
[M]-	348.31461	178.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.32134

187.8

[M+Na]+

371.30328

189.2

[M-H]-

347.30678

190.2

[M+NH4]+

366.34788

208.6

[M+K]+

387.27722

184.1

[M+H-H2O]+

331.31132

181.1

[M+HCOO]-

393.31226

196.3

[M+CH3COO]-

407.32791

194.6

[M+Na-2H]-

369.28873

185.7

[M]+

348.31351

178.0

[M]-

348.31461

178.0

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

Brn 4189759

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe