PubChemLite - Samandarine (C19H31NO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2)O)CC[C@H]4[C@@]3([C@@H]5CN[C@H](C4)O5)C

InChI

InChI=1S/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,16+,17+,18-,19+/m1/s1

InChIKey

HJCSQOSWSRPBOU-XTXNWKRWSA-N

Compound name

(1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-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]+	306.24275	178.3
[M+Na]+	328.22469	185.2
[M+NH4]+	323.26929	191.0
[M+K]+	344.19863	178.7
[M-H]-	304.22819	180.1
[M+Na-2H]-	326.21014	175.7
[M]+	305.23492	179.8
[M]-	305.23602	179.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

306.24275

178.3

[M+Na]+

328.22469

185.2

[M+NH4]+

323.26929

191.0

[M+K]+

344.19863

178.7

[M-H]-

304.22819

180.1

[M+Na-2H]-

326.21014

175.7

[M]+

305.23492

179.8

[M]-

305.23602

179.8

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

Samandarine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe