CID 506763

L-prolinamide, n-(pyrazinylcarbonyl)-3-(2-thienyl)-l-alanyl-l-valyl-n-[(1s)-1-formylpropyl]-4-(phenylmethoxy)-, (4r)-

Structural Information

Molecular Formula
C33H40N6O6S
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=CC=CS2)NC(=O)C3=NC=CN=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C33H40N6O6S/c1-4-23(19-40)36-32(43)28-15-24(45-20-22-9-6-5-7-10-22)18-39(28)33(44)29(21(2)3)38-30(41)26(16-25-11-8-14-46-25)37-31(42)27-17-34-12-13-35-27/h5-14,17,19,21,23-24,26,28-29H,4,15-16,18,20H2,1-3H3,(H,36,43)(H,37,42)(H,38,41)/t23-,24+,26-,28-,29-/m0/s1
InChIKey
MUNVDCJBFZLKDV-CNOAYUONSA-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-thiophen-2-ylpropan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.273 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.28028 247.3
[M+Na]+ 671.26222 242.0
[M-H]- 647.26572 255.1
[M+NH4]+ 666.30682 245.0
[M+K]+ 687.23616 241.1
[M+H-H2O]+ 631.27026 237.0
[M+HCOO]- 693.27120 255.4
[M+CH3COO]- 707.28685 271.3
[M+Na-2H]- 669.24767 238.6
[M]+ 648.27245 249.5
[M]- 648.27355 249.5
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.