CID 5278273

Chembl194869

Structural Information

Molecular Formula
C27H28N4O7
SMILES
CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=C3N)C(=O)N)C(=O)N)OC(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C27H28N4O7/c1-14-3-7-16(8-4-14)26(34)36-13-20-19(38-27(35)17-9-5-15(2)6-10-17)11-21(37-20)31-12-18(24(29)32)22(23(31)28)25(30)33/h3-10,12,19-21H,11,13,28H2,1-2H3,(H2,29,32)(H2,30,33)/t19-,20+,21+/m0/s1
InChIKey
JGTYEUFMFZTZMV-PWRODBHTSA-N
Compound name
[(2R,3S,5R)-5-(2-amino-3,4-dicarbamoylpyrrol-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

520.1958 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.20308 223.6
[M+Na]+ 543.18502 226.1
[M-H]- 519.18852 235.6
[M+NH4]+ 538.22962 227.9
[M+K]+ 559.15896 225.5
[M+H-H2O]+ 503.19306 214.3
[M+HCOO]- 565.19400 241.6
[M+CH3COO]- 579.20965 254.3
[M+Na-2H]- 541.17047 214.4
[M]+ 520.19525 224.5
[M]- 520.19635 224.5
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.