CID 141348660

Unii-l3mh0ff4yn

Structural Information

Molecular Formula
C22H21N7O
SMILES
CN1C2=C(C=C(C=C2)C(=O)NC3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)N
InChI
InChI=1S/C22H21N7O/c1-29-18-10-7-15(22(30)28-19-4-2-3-11-25-19)12-17(18)27-20(29)13-26-16-8-5-14(6-9-16)21(23)24/h2-12,26H,13H2,1H3,(H3,23,24)(H,25,28,30)
InChIKey
PCUHMXXHLDGABI-UHFFFAOYSA-N
Compound name
2-[(4-carbamimidoylanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

399.18076 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.188036 192.3
[M+Na]+ 422.169978 198.7
[M-H]- 398.173484 199.8
[M+NH4]+ 417.214583 200.2
[M+K]+ 438.143918 191.8
[M+H-H2O]+ 382.178020 180.8
[M+HCOO]- 444.178961 215.2
[M+CH3COO]- 458.194611 200.8
[M+Na-2H]- 420.155426 197.3
[M]+ 399.18021142 191.1
[M]- 399.18130858 191.1
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