PubChemLite - 25-azacholesterol (C26H45NO)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCN(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C26H45NO/c1-18(7-6-16-27(4)5)22-10-11-23-21-9-8-19-17-20(28)12-14-25(19,2)24(21)13-15-26(22,23)3/h8,18,20-24,28H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26-/m1/s1

InChIKey

RZPPEFJMRVRCDD-XSLNCIIRSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(dimethylamino)pentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-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]+	388.35741	202.4
[M+Na]+	410.33935	203.4
[M-H]-	386.34285	205.1
[M+NH4]+	405.38395	222.2
[M+K]+	426.31329	198.0
[M+H-H2O]+	370.34739	195.2
[M+HCOO]-	432.34833	209.5
[M+CH3COO]-	446.36398	229.8
[M+Na-2H]-	408.32480	198.0
[M]+	387.34958	196.1
[M]-	387.35068	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.35741

202.4

[M+Na]+

410.33935

203.4

[M-H]-

386.34285

205.1

[M+NH4]+

405.38395

222.2

[M+K]+

426.31329

198.0

[M+H-H2O]+

370.34739

195.2

[M+HCOO]-

432.34833

209.5

[M+CH3COO]-

446.36398

229.8

[M+Na-2H]-

408.32480

198.0

[M]+

387.34958

196.1

[M]-

387.35068

196.1

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

25-azacholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe