Wa 494cl (C21H23NO3)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2[C@H]3CC4=C5[C@@]2(CCN3CC6=COC=C6)[C@H](C1)OC5=C(C=C4)O

InChI

InChI=1S/C21H23NO3/c23-17-5-4-14-10-16-15-2-1-3-18-21(15,19(14)20(17)25-18)7-8-22(16)11-13-6-9-24-12-13/h4-6,9,12,15-16,18,23H,1-3,7-8,10-11H2/t15-,16+,18-,21+/m0/s1

InChIKey

QJTYWRUTNAJPQP-ONFYXGJMSA-N

Compound name

(4R,4aR,7aS,12bS)-3-(furan-3-ylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-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]+	338.175076	174.1
[M+Na]+	360.157018	179.6
[M-H]-	336.160524	180.8
[M+NH4]+	355.201623	192.1
[M+K]+	376.130958	175.9
[M+H-H2O]+	320.165060	166.0
[M+HCOO]-	382.166001	183.0
[M+CH3COO]-	396.181651	183.6
[M+Na-2H]-	358.142466	175.7
[M]+	337.16725142	172.8
[M]-	337.16834858	172.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

338.175076

174.1

[M+Na]+

360.157018

179.6

[M-H]-

336.160524

180.8

[M+NH4]+

355.201623

192.1

[M+K]+

376.130958

175.9

[M+H-H2O]+

320.165060

166.0

[M+HCOO]-

382.166001

183.0

[M+CH3COO]-

396.181651

183.6

[M+Na-2H]-

358.142466

175.7

[M]+

337.16725142

172.8

[M]-

337.16834858

172.8

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

Wa 494cl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe