PubChemLite - Cisapride (C23H29ClFN3O4)

Structural Information

Molecular Formula

SMILES

CO[C@H]1CN(CC[C@H]1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F

InChI

InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1

InChIKey

DCSUBABJRXZOMT-IRLDBZIGSA-N

Compound name

4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide

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]+	466.19035	211.5
[M+Na]+	488.17229	216.4
[M-H]-	464.17579	217.2
[M+NH4]+	483.21689	218.4
[M+K]+	504.14623	210.9
[M+H-H2O]+	448.18033	200.2
[M+HCOO]-	510.18127	224.2
[M+CH3COO]-	524.19692	239.4
[M+Na-2H]-	486.15774	208.1
[M]+	465.18252	213.1
[M]-	465.18362	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.19035

211.5

[M+Na]+

488.17229

216.4

[M-H]-

464.17579

217.2

[M+NH4]+

483.21689

218.4

[M+K]+

504.14623

210.9

[M+H-H2O]+

448.18033

200.2

[M+HCOO]-

510.18127

224.2

[M+CH3COO]-

524.19692

239.4

[M+Na-2H]-

486.15774

208.1

[M]+

465.18252

213.1

[M]-

465.18362

213.1

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

Cisapride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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