PubChemLite - 1-methylsarpagan-17-ol (C20H24N2O)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CC2[C@H]3C[C@@H]1C(N2CC4=C3N(C5=CC=CC=C45)C)CO

InChI

InChI=1S/C20H24N2O/c1-3-12-8-18-15-9-14(12)19(11-23)22(18)10-16-13-6-4-5-7-17(13)21(2)20(15)16/h3-7,14-15,18-19,23H,8-11H2,1-2H3/b12-3-/t14-,15+,18?,19?/m0/s1

InChIKey

FRFHNOCPJKSXAT-RNGKUAEDSA-N

Compound name

[(1R,14S,15Z)-15-ethylidene-3-methyl-3,12-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol

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]+	309.19615	170.9
[M+Na]+	331.17809	176.9
[M-H]-	307.18159	168.0
[M+NH4]+	326.22269	190.8
[M+K]+	347.15203	169.7
[M+H-H2O]+	291.18613	162.2
[M+HCOO]-	353.18707	176.3
[M+CH3COO]-	367.20272	178.7
[M+Na-2H]-	329.16354	175.8
[M]+	308.18832	172.0
[M]-	308.18942	172.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

309.19615

170.9

[M+Na]+

331.17809

176.9

[M-H]-

307.18159

168.0

[M+NH4]+

326.22269

190.8

[M+K]+

347.15203

169.7

[M+H-H2O]+

291.18613

162.2

[M+HCOO]-

353.18707

176.3

[M+CH3COO]-

367.20272

178.7

[M+Na-2H]-

329.16354

175.8

[M]+

308.18832

172.0

[M]-

308.18942

172.0

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

1-methylsarpagan-17-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe