CID 10305301

2-[{4-[(2s)-2-{[(allyloxy)carbonyl]amino}-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxopropyl]phenyl}(carboxycarbonyl)amino]benzoic acid

Structural Information

Molecular Formula
C34H35N3O12
SMILES
COC(=O)C1=C(C=CC=C1OCCCCNC(=O)[C@H](CC2=CC=C(C=C2)N(C3=CC=CC=C3C(=O)O)C(=O)C(=O)O)NC(=O)OCC=C)O
InChI
InChI=1S/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/t24-/m0/s1
InChIKey
JTJBRKLISQICDU-DEOSSOPVSA-N
Compound name
2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]-N-oxaloanilino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

71
Patents

677.22205 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.22933 251.7
[M+Na]+ 700.21127 246.8
[M-H]- 676.21477 256.5
[M+NH4]+ 695.25587 241.1
[M+K]+ 716.18521 250.4
[M+H-H2O]+ 660.21931 239.4
[M+HCOO]- 722.22025 232.8
[M+CH3COO]- 736.23590 278.1
[M+Na-2H]- 698.19672 277.7
[M]+ 677.22150 280.5
[M]- 677.22260 280.5
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

patents stripe