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

No literature data available for this compound.

Patent stripe

patents stripe