PubChemLite - Raunitidine (C22H26N2O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=C4C=CC(=C5)OC

InChI

InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12-,16+,17+,20+/m1/s1

InChIKey

KXEMQEGRZWUKJS-OVXHWVBHSA-N

Compound name

methyl (1S,15S,16R,20S)-6-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate

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]+	383.19655	192.8
[M+Na]+	405.17849	205.6
[M+NH4]+	400.22309	200.7
[M+K]+	421.15243	200.5
[M-H]-	381.18199	196.0
[M+Na-2H]-	403.16394	192.4
[M]+	382.18872	195.5
[M]-	382.18982	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.19655

192.8

[M+Na]+

405.17849

205.6

[M+NH4]+

400.22309

200.7

[M+K]+

421.15243

200.5

[M-H]-

381.18199

196.0

[M+Na-2H]-

403.16394

192.4

[M]+

382.18872

195.5

[M]-

382.18982

195.5

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

Raunitidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe