CID 69624070

Dabigatran metabolite m324

Structural Information

Molecular Formula
C17H17N5O2
SMILES
CN1C2=C(C=C(C=C2)C(=O)O)N=C1CNC3=CC=C(C=C3)C(=N)N
InChI
InChI=1S/C17H17N5O2/c1-22-14-7-4-11(17(23)24)8-13(14)21-15(22)9-20-12-5-2-10(3-6-12)16(18)19/h2-8,20H,9H2,1H3,(H3,18,19)(H,23,24)
InChIKey
PLWQWQUVUDJPFA-UHFFFAOYSA-N
Compound name
2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

33
Patents

323.1382 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.14548 173.8
[M+Na]+ 346.12742 181.6
[M-H]- 322.13092 178.5
[M+NH4]+ 341.17202 186.4
[M+K]+ 362.10136 176.2
[M+H-H2O]+ 306.13546 164.9
[M+HCOO]- 368.13640 196.3
[M+CH3COO]- 382.15205 215.3
[M+Na-2H]- 344.11287 177.2
[M]+ 323.13765 173.1
[M]- 323.13875 173.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe