CID 506761

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

Structural Information

Molecular Formula
C35H48N6O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CC2CCCCC2)NC(=O)C3=NC=CN=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C35H48N6O6/c1-4-26(21-42)38-34(45)30-18-27(47-22-25-13-9-6-10-14-25)20-41(30)35(46)31(23(2)3)40-32(43)28(17-24-11-7-5-8-12-24)39-33(44)29-19-36-15-16-37-29/h6,9-10,13-16,19,21,23-24,26-28,30-31H,4-5,7-8,11-12,17-18,20,22H2,1-3H3,(H,38,45)(H,39,44)(H,40,43)/t26-,27+,28-,30-,31-/m0/s1
InChIKey
LIJBICGLIKKNNY-PABOLRIOSA-N
Compound name
N-[(2S)-3-cyclohexyl-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-oxopropan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.3635 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.37078 246.8
[M+Na]+ 671.35272 238.0
[M-H]- 647.35622 252.2
[M+NH4]+ 666.39732 241.4
[M+K]+ 687.32666 237.3
[M+H-H2O]+ 631.36076 234.1
[M+HCOO]- 693.36170 253.7
[M+CH3COO]- 707.37735 276.0
[M+Na-2H]- 669.33817 237.1
[M]+ 648.36295 242.0
[M]- 648.36405 242.0
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.