PubChemLite - 15-azasterol (C28H45NO)

Structural Information

Molecular Formula

SMILES

CC(C)C(=C)CCC(C)C1CCN=C2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C28H45NO/c1-18(2)19(3)7-8-20(4)24-13-16-29-26-23-10-9-21-17-22(30)11-14-27(21,5)25(23)12-15-28(24,26)6/h18,20-22,24,30H,3,7-17H2,1-2,4-6H3/t20?,21-,22-,24?,27-,28+/m0/s1

InChIKey

JZFNKAMRJSGWIF-GQECOPKMSA-N

Compound name

(6aS,8S,10aS,12aR)-10a,12a-dimethyl-1-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,6a,7,8,9,10,11,12-dodecahydronaphtho[1,2-h]quinolin-8-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]+	412.35741	208.8
[M+Na]+	434.33935	209.2
[M-H]-	410.34285	208.3
[M+NH4]+	429.38395	223.6
[M+K]+	450.31329	203.0
[M+H-H2O]+	394.34739	199.7
[M+HCOO]-	456.34833	209.7
[M+CH3COO]-	470.36398	231.3
[M+Na-2H]-	432.32480	203.9
[M]+	411.34958	200.4
[M]-	411.35068	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.35741

208.8

[M+Na]+

434.33935

209.2

[M-H]-

410.34285

208.3

[M+NH4]+

429.38395

223.6

[M+K]+

450.31329

203.0

[M+H-H2O]+

394.34739

199.7

[M+HCOO]-

456.34833

209.7

[M+CH3COO]-

470.36398

231.3

[M+Na-2H]-

432.32480

203.9

[M]+

411.34958

200.4

[M]-

411.35068

200.4

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

15-azasterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe