CID 5278270

Chembl365552

Structural Information

Molecular Formula
C27H26N4O9
SMILES
CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=C3[N+](=O)[O-])C(=O)N)C(=O)N)OC(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C27H26N4O9/c1-14-3-7-16(8-4-14)26(34)38-13-20-19(40-27(35)17-9-5-15(2)6-10-17)11-21(39-20)30-12-18(23(28)32)22(24(29)33)25(30)31(36)37/h3-10,12,19-21H,11,13H2,1-2H3,(H2,28,32)(H2,29,33)/t19-,20+,21+/m0/s1
InChIKey
KWJUWTHQSSFVPF-PWRODBHTSA-N
Compound name
[(2R,3S,5R)-5-(3,4-dicarbamoyl-2-nitropyrrol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

550.17 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.17728 226.9
[M+Na]+ 573.15922 226.9
[M-H]- 549.16272 238.8
[M+NH4]+ 568.20382 228.8
[M+K]+ 589.13316 223.0
[M+H-H2O]+ 533.16726 221.7
[M+HCOO]- 595.16820 244.8
[M+CH3COO]- 609.18385 249.0
[M+Na-2H]- 571.14467 221.8
[M]+ 550.16945 226.9
[M]- 550.17055 226.9
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.