CID 506703

L-prolinamide, n-(pyrazinylcarbonyl)-l-valyl-l-valyl-n-[(1s)-1-ethyl-2,3-dioxo-5-phenylpentyl]-4-(phenylmethoxy)-, (4r)-

Structural Information

Molecular Formula
C40H50N6O7
SMILES
CC[C@@H](C(=O)C(=O)CCC1=CC=CC=C1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C3=NC=CN=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C40H50N6O7/c1-6-30(36(48)33(47)18-17-27-13-9-7-10-14-27)43-38(50)32-21-29(53-24-28-15-11-8-12-16-28)23-46(32)40(52)35(26(4)5)45-39(51)34(25(2)3)44-37(49)31-22-41-19-20-42-31/h7-16,19-20,22,25-26,29-30,32,34-35H,6,17-18,21,23-24H2,1-5H3,(H,43,50)(H,44,49)(H,45,51)/t29-,30+,32+,34+,35+/m1/s1
InChIKey
CZQMPXOEZPEUBZ-OZENPIROSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-4,5-dioxo-7-phenylheptan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-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

726.3741 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.38138 262.1
[M+Na]+ 749.36332 252.9
[M-H]- 725.36682 268.3
[M+NH4]+ 744.40792 253.4
[M+K]+ 765.33726 254.0
[M+H-H2O]+ 709.37136 249.8
[M+HCOO]- 771.37230 269.2
[M+CH3COO]- 785.38795 291.5
[M+Na-2H]- 747.34877 251.1
[M]+ 726.37355 262.0
[M]- 726.37465 262.0
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.