PubChemLite - 25-aminocholesterol (C30H53NO)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)(C)N)C1CC[C@@]2([C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C

InChI

InChI=1S/C30H53NO/c1-20(10-9-16-26(2,3)31)21-13-18-30(8)23-11-12-24-27(4,5)25(32)15-17-28(24,6)22(23)14-19-29(21,30)7/h12,20-23,25,32H,9-11,13-19,31H2,1-8H3/t20-,21?,22?,23?,25+,28-,29-,30+/m1/s1

InChIKey

AUHGEHGNMIWXRG-DUTWCZLISA-N

Compound name

(3S,10R,13R,14S)-17-[(2R)-6-amino-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-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]+	444.42000	215.3
[M+Na]+	466.40194	218.3
[M-H]-	442.40544	216.4
[M+NH4]+	461.44654	236.3
[M+K]+	482.37588	211.8
[M+H-H2O]+	426.40998	209.9
[M+HCOO]-	488.41092	218.3
[M+CH3COO]-	502.42657	238.7
[M+Na-2H]-	464.38739	212.5
[M]+	443.41217	209.5
[M]-	443.41327	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.42000

215.3

[M+Na]+

466.40194

218.3

[M-H]-

442.40544

216.4

[M+NH4]+

461.44654

236.3

[M+K]+

482.37588

211.8

[M+H-H2O]+

426.40998

209.9

[M+HCOO]-

488.41092

218.3

[M+CH3COO]-

502.42657

238.7

[M+Na-2H]-

464.38739

212.5

[M]+

443.41217

209.5

[M]-

443.41327

209.5

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

25-aminocholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe