CID 5273560

2-thiophenecarboxylic acid, 3-[[2-[[[(1s)-1-[[[(1s)-1-(carboxycarbonyl)-3,3-difluoropropyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-2,3-dihydro-1h-indol-2-yl]methyl]-

Structural Information

Molecular Formula
C26H29F2N3O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)C1(CC2=CC=CC=C2N1)CC3=C(SC=C3)C(=O)O
InChI
InChI=1S/C26H29F2N3O7S/c1-13(2)9-18(22(33)29-17(10-19(27)28)20(32)23(34)35)30-25(38)26(11-14-5-3-4-6-16(14)31-26)12-15-7-8-39-21(15)24(36)37/h3-8,13,17-19,31H,9-12H2,1-2H3,(H,29,33)(H,30,38)(H,34,35)(H,36,37)/t17-,18-,26?/m0/s1
InChIKey
VVBFXWGTEWPGMP-HPZKVCJDSA-N
Compound name
3-[[2-[[(2S)-1-[[(2S)-1-carboxy-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

1
References

0
Patents

565.16943 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.17671 226.9
[M+Na]+ 588.15865 224.6
[M-H]- 564.16215 225.2
[M+NH4]+ 583.20325 232.3
[M+K]+ 604.13259 223.6
[M+H-H2O]+ 548.16669 220.6
[M+HCOO]- 610.16763 229.5
[M+CH3COO]- 624.18328 249.8
[M+Na-2H]- 586.14410 217.7
[M]+ 565.16888 226.0
[M]- 565.16998 226.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.