CID 5278272

Chembl364702

Structural Information

Molecular Formula
C32H28N4O9
SMILES
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C(=C3N)C(=O)N)C(=O)N)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C32H28N4O9/c33-26-23(28(35)38)21(27(34)37)16-36(26)29-25(45-32(41)20-14-8-3-9-15-20)24(44-31(40)19-12-6-2-7-13-19)22(43-29)17-42-30(39)18-10-4-1-5-11-18/h1-16,22,24-25,29H,17,33H2,(H2,34,37)(H2,35,38)/t22-,24-,25-,29-/m1/s1
InChIKey
HHJHXYPCERLVMC-UQCYUJMQSA-N
Compound name
[(2R,3R,4R,5R)-5-(2-amino-3,4-dicarbamoylpyrrol-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

612.1856 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.19288 237.3
[M+Na]+ 635.17482 236.5
[M-H]- 611.17832 251.6
[M+NH4]+ 630.21942 236.2
[M+K]+ 651.14876 237.7
[M+H-H2O]+ 595.18286 226.6
[M+HCOO]- 657.18380 253.9
[M+CH3COO]- 671.19945 267.9
[M+Na-2H]- 633.16027 228.8
[M]+ 612.18505 238.1
[M]- 612.18615 238.1
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.