CID 169501877

(2r,3r,4r,5s)-6-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C23H25N5O8
SMILES
CN1C2=C(C=C(C=C2)C(=O)OC3[C@H]([C@@H]([C@H]([C@@H](O3)C(=O)O)O)O)O)N=C1CNC4=CC=C(C=C4)C(=N)N
InChI
InChI=1S/C23H25N5O8/c1-28-14-7-4-11(22(34)36-23-18(31)16(29)17(30)19(35-23)21(32)33)8-13(14)27-15(28)9-26-12-5-2-10(3-6-12)20(24)25/h2-8,16-19,23,26,29-31H,9H2,1H3,(H3,24,25)(H,32,33)/t16-,17-,18+,19-,23?/m1/s1
InChIKey
GQOGBHBGKZPIIP-ZLDYTAISSA-N
Compound name
(2R,3R,4R,5S)-6-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

499.17032 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.17760 213.8
[M+Na]+ 522.15954 217.1
[M-H]- 498.16304 218.2
[M+NH4]+ 517.20414 215.0
[M+K]+ 538.13348 215.7
[M+H-H2O]+ 482.16758 204.4
[M+HCOO]- 544.16852 225.4
[M+CH3COO]- 558.18417 246.1
[M+Na-2H]- 520.14499 210.7
[M]+ 499.16977 212.6
[M]- 499.17087 212.6
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.