CID 506704

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

Structural Information

Molecular Formula
C40H51N7O7
SMILES
CC[C@@H](C(=O)C(=O)NCCC1=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/C40H51N7O7/c1-6-30(35(48)39(52)43-18-17-27-13-9-7-10-14-27)44-37(50)32-21-29(54-24-28-15-11-8-12-16-28)23-47(32)40(53)34(26(4)5)46-38(51)33(25(2)3)45-36(49)31-22-41-19-20-42-31/h7-16,19-20,22,25-26,29-30,32-34H,6,17-18,21,23-24H2,1-5H3,(H,43,52)(H,44,50)(H,45,49)(H,46,51)/t29-,30+,32+,33+,34+/m1/s1
InChIKey
VTESJZRVEMFJQX-VAPLLCTJSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1,2-dioxo-1-(2-phenylethylamino)pentan-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

741.385 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.39228 263.8
[M+Na]+ 764.37422 253.8
[M-H]- 740.37772 270.2
[M+NH4]+ 759.41882 254.4
[M+K]+ 780.34816 255.7
[M+H-H2O]+ 724.38226 251.5
[M+HCOO]- 786.38320 272.1
[M+CH3COO]- 800.39885 296.2
[M+Na-2H]- 762.35967 283.9
[M]+ 741.38445 301.8
[M]- 741.38555 301.8
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.