CID 506758

L-prolinamide, n-[(2s)-2-phenyl-2-[(pyrazinylcarbonyl)amino]acetyl]-l-valyl-n-[(1s)-1-formylpropyl]-4-(phenylmethoxy)-, (4r)-

Structural Information

Molecular Formula
C34H40N6O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C2=CC=CC=C2)NC(=O)C3=NC=CN=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C34H40N6O6/c1-4-25(20-41)37-32(43)28-17-26(46-21-23-11-7-5-8-12-23)19-40(28)34(45)29(22(2)3)38-33(44)30(24-13-9-6-10-14-24)39-31(42)27-18-35-15-16-36-27/h5-16,18,20,22,25-26,28-30H,4,17,19,21H2,1-3H3,(H,37,43)(H,38,44)(H,39,42)/t25-,26+,28-,29-,30-/m0/s1
InChIKey
WSOQWHMVLMRVBW-FKKILGMSSA-N
Compound name
N-[(1S)-2-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-2-oxo-1-phenylethyl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.3009 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.30818 242.4
[M+Na]+ 651.29012 236.7
[M-H]- 627.29362 249.4
[M+NH4]+ 646.33472 238.0
[M+K]+ 667.26406 235.7
[M+H-H2O]+ 611.29816 229.5
[M+HCOO]- 673.29910 253.8
[M+CH3COO]- 687.31475 271.8
[M+Na-2H]- 649.27557 235.8
[M]+ 628.30035 241.2
[M]- 628.30145 241.2
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.