CID 506764

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

Structural Information

Molecular Formula
C30H40N6O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CC)NC(=O)C2=NC=CN=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C30H40N6O6/c1-5-21(17-37)33-29(40)25-14-22(42-18-20-10-8-7-9-11-20)16-36(25)30(41)26(19(3)4)35-27(38)23(6-2)34-28(39)24-15-31-12-13-32-24/h7-13,15,17,19,21-23,25-26H,5-6,14,16,18H2,1-4H3,(H,33,40)(H,34,39)(H,35,38)/t21-,22+,23-,25-,26-/m0/s1
InChIKey
DBKOGDBWVOIFLT-RXDLHWJPSA-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-oxobutan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.3009 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.30818 235.5
[M+Na]+ 603.29012 231.0
[M-H]- 579.29362 239.8
[M+NH4]+ 598.33472 233.8
[M+K]+ 619.26406 230.6
[M+H-H2O]+ 563.29816 223.7
[M+HCOO]- 625.29910 247.3
[M+CH3COO]- 639.31475 264.5
[M+Na-2H]- 601.27557 227.7
[M]+ 580.30035 235.7
[M]- 580.30145 235.7
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.