CID 507707

2-thiophenecarboxylic acid, 3-[[2-[[[(1s)-1-[[[(1s)-1-[[[2-(4-carboxy-2-chlorophenyl)ethyl]amino]carbonyl]-3,3-difluoropropyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-2,3-dihydro-1h-indol-2-yl]methyl]-

Structural Information

Molecular Formula
C34H37ClF2N4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCCC1=C(C=C(C=C1)C(=O)O)Cl)NC(=O)C2(CC3=CC=CC=C3N2)CC4=C(SC=C4)C(=O)O
InChI
InChI=1S/C34H37ClF2N4O7S/c1-18(2)13-25(30(43)39-26(15-27(36)37)29(42)38-11-9-19-7-8-20(31(44)45)14-23(19)35)40-33(48)34(16-21-5-3-4-6-24(21)41-34)17-22-10-12-49-28(22)32(46)47/h3-8,10,12,14,18,25-27,41H,9,11,13,15-17H2,1-2H3,(H,38,42)(H,39,43)(H,40,48)(H,44,45)(H,46,47)/t25-,26-,34?/m0/s1
InChIKey
PPTYAPBAHCGICR-XLUDPVLTSA-N
Compound name
3-[[2-[[(2S)-1-[[(2S)-1-[2-(4-carboxy-2-chlorophenyl)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

718.204 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.21128 254.9
[M+Na]+ 741.19322 251.4
[M-H]- 717.19672 256.6
[M+NH4]+ 736.23782 255.0
[M+K]+ 757.16716 249.3
[M+H-H2O]+ 701.20126 248.9
[M+HCOO]- 763.20220 253.6
[M+CH3COO]- 777.21785 278.6
[M+Na-2H]- 739.17867 245.8
[M]+ 718.20345 257.6
[M]- 718.20455 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.