CID 6478664

2-thiophenecarboxylic acid, 3-[[2-[[[(1s)-1-[[[(1s)-1-[[[2-[3-[(e)-2-carboxyethenyl]phenyl]ethyl]amino]carbonyl]-3,3-difluoropropyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-1,2,3,4-tetrahydro-2-quinolinyl]methyl]-

Structural Information

Molecular Formula
C37H42F2N4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCCC1=CC(=CC=C1)/C=C/C(=O)O)NC(=O)C2(CCC3=CC=CC=C3N2)CC4=C(SC=C4)C(=O)O
InChI
InChI=1S/C37H42F2N4O7S/c1-22(2)18-28(34(47)41-29(20-30(38)39)33(46)40-16-13-24-7-5-6-23(19-24)10-11-31(44)45)42-36(50)37(21-26-14-17-51-32(26)35(48)49)15-12-25-8-3-4-9-27(25)43-37/h3-11,14,17,19,22,28-30,43H,12-13,15-16,18,20-21H2,1-2H3,(H,40,46)(H,41,47)(H,42,50)(H,44,45)(H,48,49)/b11-10+/t28-,29-,37?/m0/s1
InChIKey
JIFYDTVURSCWGZ-CEZDXXCNSA-N
Compound name
3-[[2-[[(2S)-1-[[(2S)-1-[2-[3-[(E)-2-carboxyethenyl]phenyl]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

724.27423 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.28151 260.6
[M+Na]+ 747.26345 253.7
[M-H]- 723.26695 259.4
[M+NH4]+ 742.30805 256.6
[M+K]+ 763.23739 251.4
[M+H-H2O]+ 707.27149 251.4
[M+HCOO]- 769.27243 259.8
[M+CH3COO]- 783.28808 282.5
[M+Na-2H]- 745.24890 252.0
[M]+ 724.27368 257.6
[M]- 724.27478 257.6
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.