CID 506658

[(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-(3-chlorophenyl)carbamate

Structural Information

Molecular Formula
C31H40ClN7O7
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(=CC=C3)Cl
InChI
InChI=1S/C31H40ClN7O7/c1-6-20(16-40)35-28(42)24-13-22(46-31(45)36-21-9-7-8-19(32)12-21)15-39(24)30(44)26(18(4)5)38-29(43)25(17(2)3)37-27(41)23-14-33-10-11-34-23/h7-12,14,16-18,20,22,24-26H,6,13,15H2,1-5H3,(H,35,42)(H,36,45)(H,37,41)(H,38,43)/t20-,22+,24-,25-,26-/m0/s1
InChIKey
UTBTYCIIMSFGTO-ZTQWSDBWSA-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-(3-chlorophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.26776 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.27504 245.9
[M+Na]+ 680.25698 241.5
[M-H]- 656.26048 251.2
[M+NH4]+ 675.30158 242.4
[M+K]+ 696.23092 242.3
[M+H-H2O]+ 640.26502 236.0
[M+HCOO]- 702.26596 253.2
[M+CH3COO]- 716.28161 279.1
[M+Na-2H]- 678.24243 237.0
[M]+ 657.26721 248.7
[M]- 657.26831 248.7
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.