PubChemLite - 3039-71-2 (C25H41NO2)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCO[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C

InChI

InChI=1S/C25H41NO2/c1-5-26(6-2)15-16-28-19-11-13-24(3)18(17-19)7-8-20-21-9-10-23(27)25(21,4)14-12-22(20)24/h7,19-22H,5-6,8-17H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1

InChIKey

DMZCCFMMPHJWQY-BKWLFHPQSA-N

Compound name

(3S,8R,9S,10R,13S,14S)-3-[2-(diethylamino)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]+	388.32100	199.4
[M+Na]+	410.30294	201.6
[M-H]-	386.30644	203.6
[M+NH4]+	405.34754	219.7
[M+K]+	426.27688	196.7
[M+H-H2O]+	370.31098	191.5
[M+HCOO]-	432.31192	209.8
[M+CH3COO]-	446.32757	229.7
[M+Na-2H]-	408.28839	197.3
[M]+	387.31317	195.9
[M]-	387.31427	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.32100

199.4

[M+Na]+

410.30294

201.6

[M-H]-

386.30644

203.6

[M+NH4]+

405.34754

219.7

[M+K]+

426.27688

196.7

[M+H-H2O]+

370.31098

191.5

[M+HCOO]-

432.31192

209.8

[M+CH3COO]-

446.32757

229.7

[M+Na-2H]-

408.28839

197.3

[M]+

387.31317

195.9

[M]-

387.31427

195.9

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

3039-71-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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