CID 506633

L-prolinamide, n-(pyrazinylcarbonyl)-l-valyl-l-valyl-4-[[5-chloro-2-(trifluoromethyl)-6-quinolinyl]methoxy]-n-[(1s)-1-formylpropyl]-, (4r)-

Structural Information

Molecular Formula
C35H41ClF3N7O6
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)OCC3=C(C4=C(C=C3)N=C(C=C4)C(F)(F)F)Cl
InChI
InChI=1S/C35H41ClF3N7O6/c1-6-21(16-47)42-32(49)26-13-22(52-17-20-7-9-24-23(28(20)36)8-10-27(43-24)35(37,38)39)15-46(26)34(51)30(19(4)5)45-33(50)29(18(2)3)44-31(48)25-14-40-11-12-41-25/h7-12,14,16,18-19,21-22,26,29-30H,6,13,15,17H2,1-5H3,(H,42,49)(H,44,48)(H,45,50)/t21-,22+,26-,29-,30-/m0/s1
InChIKey
ZQYKLUPTIYJBPW-WSFDISEZSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-[[5-chloro-2-(trifluoromethyl)quinolin-6-yl]methoxy]-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

747.2759 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.28318 260.0
[M+Na]+ 770.26512 257.8
[M-H]- 746.26862 261.2
[M+NH4]+ 765.30972 253.1
[M+K]+ 786.23906 255.9
[M+H-H2O]+ 730.27316 247.9
[M+HCOO]- 792.27410 258.9
[M+CH3COO]- 806.28975 292.9
[M+Na-2H]- 768.25057 251.8
[M]+ 747.27535 261.6
[M]- 747.27645 261.6
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.