PubChemLite - Terminaline (C23H41NO2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H41NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h14-21,25-26H,6-13H2,1-5H3/t14-,15-,16+,17-,18-,19-,20-,21-,22+,23+/m0/s1

InChIKey

QTNGLMWAVBOBLJ-RCFZRFIHSA-N

Compound name

(3S,4S,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

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]+	364.32100	192.9
[M+Na]+	386.30294	194.7
[M-H]-	362.30644	194.8
[M+NH4]+	381.34754	213.2
[M+K]+	402.27688	190.2
[M+H-H2O]+	346.31098	187.3
[M+HCOO]-	408.31192	198.2
[M+CH3COO]-	422.32757	222.6
[M+Na-2H]-	384.28839	188.8
[M]+	363.31317	184.5
[M]-	363.31427	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.32100

192.9

[M+Na]+

386.30294

194.7

[M-H]-

362.30644

194.8

[M+NH4]+

381.34754

213.2

[M+K]+

402.27688

190.2

[M+H-H2O]+

346.31098

187.3

[M+HCOO]-

408.31192

198.2

[M+CH3COO]-

422.32757

222.6

[M+Na-2H]-

384.28839

188.8

[M]+

363.31317

184.5

[M]-

363.31427

184.5

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

Terminaline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe