CID 506680

[(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-(2-hydroxyacetyl)phenyl]carbamate

Structural Information

Molecular Formula
C33H43N7O9
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=C3C(=O)CO
InChI
InChI=1S/C33H43N7O9/c1-6-20(16-41)36-30(45)25-13-21(49-33(48)37-23-10-8-7-9-22(23)26(43)17-42)15-40(25)32(47)28(19(4)5)39-31(46)27(18(2)3)38-29(44)24-14-34-11-12-35-24/h7-12,14,16,18-21,25,27-28,42H,6,13,15,17H2,1-5H3,(H,36,45)(H,37,48)(H,38,44)(H,39,46)/t20-,21+,25-,27-,28-/m0/s1
InChIKey
VLJBDJLUCXPWMU-XGPCACMPSA-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-(2-hydroxyacetyl)phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

681.31226 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.31954 249.8
[M+Na]+ 704.30148 250.9
[M-H]- 680.30498 250.1
[M+NH4]+ 699.34608 251.5
[M+K]+ 720.27542 242.7
[M+H-H2O]+ 664.30952 227.1
[M+HCOO]- 726.31046 252.6
[M+CH3COO]- 740.32611 284.6
[M+Na-2H]- 702.28693 271.0
[M]+ 681.31171 282.9
[M]- 681.31281 282.9
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.