CID 2385

Pd059325

Structural Information

Molecular Formula
C17H16N8O2
SMILES
C1=CC2=C(C=C1C(=N)N)NC(=N2)C(C3=NC4=C(N3)C=C(C=C4)C(=N)N)(O)O
InChI
InChI=1S/C17H16N8O2/c18-13(19)7-1-3-9-11(5-7)24-15(22-9)17(26,27)16-23-10-4-2-8(14(20)21)6-12(10)25-16/h1-6,26-27H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
InChIKey
ZLAHDRAQCSQPOC-UHFFFAOYSA-N
Compound name
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)-dihydroxymethyl]-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.13962 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.14690 176.8
[M+Na]+ 387.12884 184.4
[M-H]- 363.13234 177.8
[M+NH4]+ 382.17344 185.4
[M+K]+ 403.10278 177.8
[M+H-H2O]+ 347.13688 169.6
[M+HCOO]- 409.13782 193.2
[M+CH3COO]- 423.15347 184.8
[M+Na-2H]- 385.11429 182.6
[M]+ 364.13907 171.8
[M]- 364.14017 171.8
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.