CID 506664

[(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-cyanophenyl)carbamate

Structural Information

Molecular Formula
C32H40N8O7
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)C#N
InChI
InChI=1S/C32H40N8O7/c1-6-21(17-41)36-29(43)25-13-23(47-32(46)37-22-9-7-8-20(12-22)14-33)16-40(25)31(45)27(19(4)5)39-30(44)26(18(2)3)38-28(42)24-15-34-10-11-35-24/h7-12,15,17-19,21,23,25-27H,6,13,16H2,1-5H3,(H,36,43)(H,37,46)(H,38,42)(H,39,44)/t21-,23+,25-,26-,27-/m0/s1
InChIKey
NOBKPCFBXXUZJG-ZOWQFLOBSA-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-cyanophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.302 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.30928 251.2
[M+Na]+ 671.29122 247.0
[M-H]- 647.29472 252.7
[M+NH4]+ 666.33582 245.9
[M+K]+ 687.26516 247.9
[M+H-H2O]+ 631.29926 233.0
[M+HCOO]- 693.30020 258.2
[M+CH3COO]- 707.31585 281.6
[M+Na-2H]- 669.27667 282.3
[M]+ 648.30145 244.7
[M]- 648.30255 244.7
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.