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]+ 500.177596 213.8
[M+Na]+ 522.159538 217.1
[M-H]- 498.163044 218.2
[M+NH4]+ 517.204143 215.0
[M+K]+ 538.133478 215.7
[M+H-H2O]+ 482.167580 204.4
[M+HCOO]- 544.168521 225.4
[M+CH3COO]- 558.184171 246.1
[M+Na-2H]- 520.144986 210.7
[M]+ 499.16977142 212.6
[M]- 499.17086858 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

literature stripe

Patent stripe

No patent data available for this compound.