Estrazinol (C20H25NO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H]3C4=C(CCN3[C@@H]1CC[C@]2(C#C)O)C=C(C=C4)OC

InChI

InChI=1S/C20H25NO2/c1-4-20(22)11-8-18-19(20,2)10-7-17-16-6-5-15(23-3)13-14(16)9-12-21(17)18/h1,5-6,13,17-18,22H,7-12H2,2-3H3/t17-,18-,19+,20+/m1/s1

InChIKey

NTHOJXSFNBUDMY-ZRNYENFQSA-N

Compound name

(1R,11R,14R,15S)-14-ethynyl-5-methoxy-15-methyl-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-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]+	312.195816	178.1
[M+Na]+	334.177758	189.7
[M-H]-	310.181264	179.3
[M+NH4]+	329.222363	197.6
[M+K]+	350.151698	177.0
[M+H-H2O]+	294.185800	165.4
[M+HCOO]-	356.186741	184.9
[M+CH3COO]-	370.202391	186.3
[M+Na-2H]-	332.163206	179.5
[M]+	311.18799142	169.8
[M]-	311.18908858	169.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

312.195816

178.1

[M+Na]+

334.177758

189.7

[M-H]-

310.181264

179.3

[M+NH4]+

329.222363

197.6

[M+K]+

350.151698

177.0

[M+H-H2O]+

294.185800

165.4

[M+HCOO]-

356.186741

184.9

[M+CH3COO]-

370.202391

186.3

[M+Na-2H]-

332.163206

179.5

[M]+

311.18799142

169.8

[M]-

311.18908858

169.8

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

Estrazinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe