CID 506692

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

Structural Information

Molecular Formula
C35H43N7O6
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=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C35H43N7O6/c1-6-25(19-43)38-33(46)28-16-26(39-31(44)24-12-11-22-9-7-8-10-23(22)15-24)18-42(28)35(48)30(21(4)5)41-34(47)29(20(2)3)40-32(45)27-17-36-13-14-37-27/h7-15,17,19-21,25-26,28-30H,6,16,18H2,1-5H3,(H,38,46)(H,39,44)(H,40,45)(H,41,47)/t25-,26+,28-,29-,30-/m0/s1
InChIKey
YDSADZITTGFOSU-FKKILGMSSA-N
Compound name
N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S,4R)-4-(naphthalene-2-carbonylamino)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.32745 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.33473 248.8
[M+Na]+ 680.31667 242.6
[M-H]- 656.32017 253.8
[M+NH4]+ 675.36127 244.5
[M+K]+ 696.29061 243.2
[M+H-H2O]+ 640.32471 237.9
[M+HCOO]- 702.32565 257.7
[M+CH3COO]- 716.34130 283.7
[M+Na-2H]- 678.30212 241.2
[M]+ 657.32690 247.5
[M]- 657.32800 247.5
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.