CID 506688

L-prolinamide, n-(pyrazinylcarbonyl)-l-valyl-l-valyl-4-(benzoylamino)-n-[(1s)-1-formylpropyl]-, (4r)-

Structural Information

Molecular Formula
C31H41N7O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C2=NC=CN=C2)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C31H41N7O6/c1-6-21(17-39)34-29(42)24-14-22(35-27(40)20-10-8-7-9-11-20)16-38(24)31(44)26(19(4)5)37-30(43)25(18(2)3)36-28(41)23-15-32-12-13-33-23/h7-13,15,17-19,21-22,24-26H,6,14,16H2,1-5H3,(H,34,42)(H,35,40)(H,36,41)(H,37,43)/t21-,22+,24-,25-,26-/m0/s1
InChIKey
YQXQVKDSNGPDRJ-KIRBFPCPSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-benzamido-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.3118 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.31908 239.6
[M+Na]+ 630.30102 233.7
[M-H]- 606.30452 244.2
[M+NH4]+ 625.34562 236.6
[M+K]+ 646.27496 234.7
[M+H-H2O]+ 590.30906 228.5
[M+HCOO]- 652.31000 250.6
[M+CH3COO]- 666.32565 273.3
[M+Na-2H]- 628.28647 230.8
[M]+ 607.31125 237.8
[M]- 607.31235 237.8
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.