CID 506636

L-prolinamide, n-(pyrazinylcarbonyl)-l-valyl-l-valyl-4-[(3,4-dichlorophenyl)methoxy]-n-[(1s)-1-formylpropyl]-, (4r)-

Structural Information

Molecular Formula
C31H40Cl2N6O6
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)OCC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C31H40Cl2N6O6/c1-6-20(15-40)36-29(42)25-12-21(45-16-19-7-8-22(32)23(33)11-19)14-39(25)31(44)27(18(4)5)38-30(43)26(17(2)3)37-28(41)24-13-34-9-10-35-24/h7-11,13,15,17-18,20-21,25-27H,6,12,14,16H2,1-5H3,(H,36,42)(H,37,41)(H,38,43)/t20-,21+,25-,26-,27-/m0/s1
InChIKey
LRWOKFLDZFOJIN-KNRVSPILSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-[(3,4-dichlorophenyl)methoxy]-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.23865 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.24593 245.8
[M+Na]+ 685.22787 243.8
[M-H]- 661.23137 250.7
[M+NH4]+ 680.27247 243.6
[M+K]+ 701.20181 242.0
[M+H-H2O]+ 645.23591 236.6
[M+HCOO]- 707.23685 247.9
[M+CH3COO]- 721.25250 276.5
[M+Na-2H]- 683.21332 235.3
[M]+ 662.23810 251.3
[M]- 662.23920 251.3
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.