CID 506674

[(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-phenylcarbamate

Structural Information

Molecular Formula
C31H41N7O7
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
InChI
InChI=1S/C31H41N7O7/c1-6-20(17-39)34-28(41)24-14-22(45-31(44)35-21-10-8-7-9-11-21)16-38(24)30(43)26(19(4)5)37-29(42)25(18(2)3)36-27(40)23-15-32-12-13-33-23/h7-13,15,17-20,22,24-26H,6,14,16H2,1-5H3,(H,34,41)(H,35,44)(H,36,40)(H,37,42)/t20-,22+,24-,25-,26-/m0/s1
InChIKey
IHBUCBGAEUGXQA-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-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

623.30676 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.31404 241.0
[M+Na]+ 646.29598 234.8
[M-H]- 622.29948 245.6
[M+NH4]+ 641.34058 237.3
[M+K]+ 662.26992 236.9
[M+H-H2O]+ 606.30402 229.8
[M+HCOO]- 668.30496 252.2
[M+CH3COO]- 682.32061 274.8
[M+Na-2H]- 644.28143 232.7
[M]+ 623.30621 240.5
[M]- 623.30731 240.5
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.