CID 511148

[(3r,5s)-5-(1-formylpropylcarbamoyl)-1-[(2r)-3-methyl-2-[[(2r)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl] n-(2-acetylphenyl)carbamate

Structural Information

Molecular Formula
C33H43N7O8
SMILES
CCC(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=C3C(=O)C
InChI
InChI=1S/C33H43N7O8/c1-7-21(17-41)36-30(44)26-14-22(48-33(47)37-24-11-9-8-10-23(24)20(6)42)16-40(26)32(46)28(19(4)5)39-31(45)27(18(2)3)38-29(43)25-15-34-12-13-35-25/h8-13,15,17-19,21-22,26-28H,7,14,16H2,1-6H3,(H,36,44)(H,37,47)(H,38,43)(H,39,45)/t21?,22-,26+,27-,28-/m1/s1
InChIKey
DWAOYTQVITUHDH-LTKUIMAXSA-N
Compound name
[(3R,5S)-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-(1-oxobutan-2-ylcarbamoyl)pyrrolidin-3-yl] N-(2-acetylphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

665.3173 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.32458 249.0
[M+Na]+ 688.30652 250.7
[M-H]- 664.31002 249.5
[M+NH4]+ 683.35112 251.0
[M+K]+ 704.28046 245.4
[M+H-H2O]+ 648.31456 238.2
[M+HCOO]- 710.31550 252.1
[M+CH3COO]- 724.33115 284.1
[M+Na-2H]- 686.29197 270.4
[M]+ 665.31675 283.7
[M]- 665.31785 283.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.