CID 506676

[(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] n-(2,6-dichloro-4-pyridyl)carbamate

Structural Information

Molecular Formula
C30H38Cl2N8O7
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)NC3=CC(=NC(=C3)Cl)Cl
InChI
InChI=1S/C30H38Cl2N8O7/c1-6-17(14-41)35-27(43)21-11-19(47-30(46)36-18-9-22(31)37-23(32)10-18)13-40(21)29(45)25(16(4)5)39-28(44)24(15(2)3)38-26(42)20-12-33-7-8-34-20/h7-10,12,14-17,19,21,24-25H,6,11,13H2,1-5H3,(H,35,43)(H,38,42)(H,39,44)(H,36,37,46)/t17-,19+,21-,24-,25-/m0/s1
InChIKey
OPABWGNPWAHKSL-INQUTFDASA-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] N-(2,6-dichloropyridin-4-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.22406 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.23134 244.5
[M+Na]+ 715.21328 241.8
[M-H]- 691.21678 249.2
[M+NH4]+ 710.25788 239.7
[M+K]+ 731.18722 242.0
[M+H-H2O]+ 675.22132 235.4
[M+HCOO]- 737.22226 246.7
[M+CH3COO]- 751.23791 282.6
[M+Na-2H]- 713.19873 243.7
[M]+ 692.22351 249.7
[M]- 692.22461 249.7
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.