CID 506752

L-prolinamide, n-(pyrazinylcarbonyl)-3-(3-pyridinyl)-l-alanyl-l-valyl-n-[(1s)-1-formylpropyl]-4-(phenylmethoxy)-, (4r)-

Structural Information

Molecular Formula
C34H41N7O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CN=CC=C2)NC(=O)C3=NC=CN=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C34H41N7O6/c1-4-25(20-42)38-33(45)29-16-26(47-21-23-9-6-5-7-10-23)19-41(29)34(46)30(22(2)3)40-31(43)27(15-24-11-8-12-35-17-24)39-32(44)28-18-36-13-14-37-28/h5-14,17-18,20,22,25-27,29-30H,4,15-16,19,21H2,1-3H3,(H,38,45)(H,39,44)(H,40,43)/t25-,26+,27-,29-,30-/m0/s1
InChIKey
GWHVFQQQOFSHQV-ZHAKMVSLSA-N
Compound name
N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

643.3118 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.31908 243.2
[M+Na]+ 666.30102 237.4
[M-H]- 642.30452 249.2
[M+NH4]+ 661.34562 236.8
[M+K]+ 682.27496 236.1
[M+H-H2O]+ 626.30906 229.7
[M+HCOO]- 688.31000 253.4
[M+CH3COO]- 702.32565 274.2
[M+Na-2H]- 664.28647 237.3
[M]+ 643.31125 242.5
[M]- 643.31235 242.5
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.