PubChemLite - (s)-cis-n-methylstylopine (C20H20NO4)

Structural Information

Molecular Formula

SMILES

C[N@@+]12CCC3=CC4=C(C=C3[C@@H]1CC5=C(C2)C6=C(C=C5)OCO6)OCO4

InChI

InChI=1S/C20H20NO4/c1-21-5-4-13-7-18-19(24-10-23-18)8-14(13)16(21)6-12-2-3-17-20(15(12)9-21)25-11-22-17/h2-3,7-8,16H,4-6,9-11H2,1H3/q+1/t16-,21-/m0/s1

InChIKey

GBUUKFRQPCPYPW-KKSFZXQISA-N

Compound name

(1S,13S)-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene

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]+	339.14650	170.7
[M+Na]+	361.12844	178.9
[M-H]-	337.13194	179.4
[M+NH4]+	356.17304	187.4
[M+K]+	377.10238	172.4
[M+H-H2O]+	321.13648	166.4
[M+HCOO]-	383.13742	179.3
[M+CH3COO]-	397.15307	181.3
[M+Na-2H]-	359.11389	177.5
[M]+	338.13867	170.8
[M]-	338.13977	170.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.14650

170.7

[M+Na]+

361.12844

178.9

[M-H]-

337.13194

179.4

[M+NH4]+

356.17304

187.4

[M+K]+

377.10238

172.4

[M+H-H2O]+

321.13648

166.4

[M+HCOO]-

383.13742

179.3

[M+CH3COO]-

397.15307

181.3

[M+Na-2H]-

359.11389

177.5

[M]+

338.13867

170.8

[M]-

338.13977

170.8

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

(s)-cis-n-methylstylopine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe