CID 6478663

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]-2,3-dihydro-1h-indol-2-yl]methyl]-

Structural Information

Molecular Formula
C36H40F2N4O7S
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(CC3=CC=CC=C3N2)CC4=C(SC=C4)C(=O)O
InChI
InChI=1S/C36H40F2N4O7S/c1-21(2)16-27(41-35(49)36(19-24-8-3-4-9-26(24)42-36)20-25-13-15-50-31(25)34(47)48)33(46)40-28(18-29(37)38)32(45)39-14-12-23-7-5-6-22(17-23)10-11-30(43)44/h3-11,13,15,17,21,27-29,42H,12,14,16,18-20H2,1-2H3,(H,39,45)(H,40,46)(H,41,49)(H,43,44)(H,47,48)/b11-10+/t27-,28-,36?/m0/s1
InChIKey
SOJFDSIOTVLNSN-SQRLGISRSA-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]-1,3-dihydroindol-2-yl]methyl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.2586 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.26588 260.0
[M+Na]+ 733.24782 254.2
[M-H]- 709.25132 260.5
[M+NH4]+ 728.29242 258.8
[M+K]+ 749.22176 252.3
[M+H-H2O]+ 693.25586 252.2
[M+HCOO]- 755.25680 261.9
[M+CH3COO]- 769.27245 278.6
[M+Na-2H]- 731.23327 250.3
[M]+ 710.25805 259.0
[M]- 710.25915 259.0
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.