CID 507710

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

Structural Information

Molecular Formula
C34H36F4N4O7S
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(CC3=CC=CC=C3N2)CC4=C(SC=C4)C(=O)O
InChI
InChI=1S/C34H36F4N4O7S/c1-17(2)11-25(41-33(49)34(15-18-5-3-4-6-24(18)42-34)16-19-8-10-50-28(19)32(47)48)30(44)40-26(14-27(37)38)29(43)39-9-7-21-22(35)12-20(31(45)46)13-23(21)36/h3-6,8,10,12-13,17,25-27,42H,7,9,11,14-16H2,1-2H3,(H,39,43)(H,40,44)(H,41,49)(H,45,46)(H,47,48)/t25-,26-,34?/m0/s1
InChIKey
VUZOWNAPXPWYTH-XLUDPVLTSA-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]-1,3-dihydroindol-2-yl]methyl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

720.22406 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.23134 256.5
[M+Na]+ 743.21328 253.0
[M-H]- 719.21678 255.3
[M+NH4]+ 738.25788 255.4
[M+K]+ 759.18722 251.2
[M+H-H2O]+ 703.22132 247.8
[M+HCOO]- 765.22226 256.8
[M+CH3COO]- 779.23791 281.8
[M+Na-2H]- 741.19873 277.5
[M]+ 720.22351 254.7
[M]- 720.22461 254.7
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

patents stripe