CID 506653

[(3r,5s)-5-[[(1s)-1-formylpropyl]carbamoyl]-1-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dichlorobenzoate

Structural Information

Molecular Formula
C31H38Cl2N6O7
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C2=NC=CN=C2)OC(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C31H38Cl2N6O7/c1-6-19(15-40)36-28(42)24-12-20(46-31(45)18-7-8-21(32)22(33)11-18)14-39(24)30(44)26(17(4)5)38-29(43)25(16(2)3)37-27(41)23-13-34-9-10-35-23/h7-11,13,15-17,19-20,24-26H,6,12,14H2,1-5H3,(H,36,42)(H,37,41)(H,38,43)/t19-,20+,24-,25-,26-/m0/s1
InChIKey
OGZLNVLPSPCQQP-ZBCVKJESSA-N
Compound name
[(3R,5S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.2179 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.22518 244.1
[M+Na]+ 699.20712 242.0
[M-H]- 675.21062 249.4
[M+NH4]+ 694.25172 241.3
[M+K]+ 715.18106 241.4
[M+H-H2O]+ 659.21516 235.6
[M+HCOO]- 721.21610 245.9
[M+CH3COO]- 735.23175 278.2
[M+Na-2H]- 697.19257 233.5
[M]+ 676.21735 249.9
[M]- 676.21845 249.9
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.