CID 507715

2-thiophenecarboxylic acid, 3-[[2-[[[(1s)-1-[[[(1s)-1-[[[2-(4-carboxy-2,6-difluorophenyl)ethyl]amino]carbonyl]-3,3-difluoropropyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-1,2,3,4-tetrahydro-2-quinolinyl]methyl]-

Structural Information

Molecular Formula
C35H38F4N4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCCC1=C(C=C(C=C1F)C(=O)O)F)NC(=O)C2(CCC3=CC=CC=C3N2)CC4=C(SC=C4)C(=O)O
InChI
InChI=1S/C35H38F4N4O7S/c1-18(2)13-26(31(45)41-27(16-28(38)39)30(44)40-11-8-22-23(36)14-21(32(46)47)15-24(22)37)42-34(50)35(17-20-9-12-51-29(20)33(48)49)10-7-19-5-3-4-6-25(19)43-35/h3-6,9,12,14-15,18,26-28,43H,7-8,10-11,13,16-17H2,1-2H3,(H,40,44)(H,41,45)(H,42,50)(H,46,47)(H,48,49)/t26-,27-,35?/m0/s1
InChIKey
UAHVEJRZZCHUNE-PAYYDGORSA-N
Compound name
3-[[2-[[(2S)-1-[[(2S)-1-[2-(4-carboxy-2,6-difluorophenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-quinolin-2-yl]methyl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.23975 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.24703 258.3
[M+Na]+ 757.22897 253.7
[M-H]- 733.23247 255.5
[M+NH4]+ 752.27357 254.5
[M+K]+ 773.20291 251.7
[M+H-H2O]+ 717.23701 248.1
[M+HCOO]- 779.23795 255.9
[M+CH3COO]- 793.25360 285.7
[M+Na-2H]- 755.21442 284.4
[M]+ 734.23920 254.5
[M]- 734.24030 254.5
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.