CID 162519691

Padoprazan

Structural Information

Molecular Formula
C19H20FN3O4S
SMILES
CNCC1=CN(C(=C1OC)C2=CC=CC=C2F)S(=O)(=O)C3=CN=C(C=C3)OC
InChI
InChI=1S/C19H20FN3O4S/c1-21-10-13-12-23(28(24,25)14-8-9-17(26-2)22-11-14)18(19(13)27-3)15-6-4-5-7-16(15)20/h4-9,11-12,21H,10H2,1-3H3
InChIKey
UDMABANYJMEZDH-UHFFFAOYSA-N
Compound name
1-[5-(2-fluorophenyl)-4-methoxy-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

405.11584 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.12312 193.7
[M+Na]+ 428.10506 203.4
[M-H]- 404.10856 201.0
[M+NH4]+ 423.14966 204.1
[M+K]+ 444.07900 198.1
[M+H-H2O]+ 388.11310 183.7
[M+HCOO]- 450.11404 210.4
[M+CH3COO]- 464.12969 222.4
[M+Na-2H]- 426.09051 194.1
[M]+ 405.11529 199.9
[M]- 405.11639 199.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.