CID 5278271

1h-pyrrole-3,4-dicarboxamide, 2-nitro-1-(2,3,5-tri-o-benzoyl-b-d-ribofuranosyl)-

Structural Information

Molecular Formula
C32H26N4O11
SMILES
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C(=C3[N+](=O)[O-])C(=O)N)C(=O)N)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C32H26N4O11/c33-26(37)21-16-35(28(36(42)43)23(21)27(34)38)29-25(47-32(41)20-14-8-3-9-15-20)24(46-31(40)19-12-6-2-7-13-19)22(45-29)17-44-30(39)18-10-4-1-5-11-18/h1-16,22,24-25,29H,17H2,(H2,33,37)(H2,34,38)/t22-,24-,25-,29-/m1/s1
InChIKey
BMZUEBYCQYTHPX-UQCYUJMQSA-N
Compound name
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(3,4-dicarbamoyl-2-nitropyrrol-1-yl)oxolan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

642.1598 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.16708 240.5
[M+Na]+ 665.14902 236.7
[M-H]- 641.15252 254.6
[M+NH4]+ 660.19362 237.0
[M+K]+ 681.12296 234.8
[M+H-H2O]+ 625.15706 233.6
[M+HCOO]- 687.15800 256.8
[M+CH3COO]- 701.17365 262.3
[M+Na-2H]- 663.13447 263.0
[M]+ 642.15925 278.7
[M]- 642.16035 278.7
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.