PubChemLite - Nsc692656 (C25H38N2O2)

Structural Information

Molecular Formula

SMILES

CC12CC/C(=N/OCCN(C)C)/C=C1CCC3C2CCC4(C3CCC4(C#C)O)C

InChI

InChI=1S/C25H38N2O2/c1-6-25(28)14-11-22-20-8-7-18-17-19(26-29-16-15-27(4)5)9-12-23(18,2)21(20)10-13-24(22,25)3/h1,17,20-22,28H,7-16H2,2-5H3/b26-19-

InChIKey

UPLPEMPGTZEHCN-XHPQRKPJSA-N

Compound name

(3Z)-3-[2-(dimethylamino)ethoxyimino]-17-ethynyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-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]+	399.30061	199.3
[M+Na]+	421.28255	207.7
[M-H]-	397.28605	202.7
[M+NH4]+	416.32715	218.9
[M+K]+	437.25649	195.2
[M+H-H2O]+	381.29059	187.1
[M+HCOO]-	443.29153	206.7
[M+CH3COO]-	457.30718	234.8
[M+Na-2H]-	419.26800	198.9
[M]+	398.29278	190.6
[M]-	398.29388	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.30061

199.3

[M+Na]+

421.28255

207.7

[M-H]-

397.28605

202.7

[M+NH4]+

416.32715

218.9

[M+K]+

437.25649

195.2

[M+H-H2O]+

381.29059

187.1

[M+HCOO]-

443.29153

206.7

[M+CH3COO]-

457.30718

234.8

[M+Na-2H]-

419.26800

198.9

[M]+

398.29278

190.6

[M]-

398.29388

190.6

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

Nsc692656

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe