CID 447500

1o30

Structural Information

Molecular Formula
C24H19FN4O5
SMILES
C1=CC=C(C(=C1)C2=C(C(=CC(=C2)[C@@H](CC(=O)O)C(=O)O)C3=NC4=C(N3)C=C(C=C4)C(=N)N)O)F
InChI
InChI=1S/C24H19FN4O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,32H,10H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/t14-/m1/s1
InChIKey
XCOFROALSAFROV-CQSZACIVSA-N
Compound name
(2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.13394 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.14122 205.1
[M+Na]+ 485.12316 210.6
[M-H]- 461.12666 207.9
[M+NH4]+ 480.16776 209.3
[M+K]+ 501.09710 204.6
[M+H-H2O]+ 445.13120 195.2
[M+HCOO]- 507.13214 218.2
[M+CH3COO]- 521.14779 234.8
[M+Na-2H]- 483.10861 202.0
[M]+ 462.13339 201.8
[M]- 462.13449 201.8
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

No patent data available for this compound.