CID 507589

1h-indole-1-pentanoic acid, 2-[[[(1s)-1-[[[2-(4-carboxy-2-chlorophenyl)ethyl]amino]carbonyl]-3,3-difluoropropyl]amino]carbonyl]-2,3-dihydro-g-[[(2-methylpropoxy)carbonyl]amino]-d-oxo-, (gr,2s)-

Structural Information

Molecular Formula
C32H37ClF2N4O9
SMILES
CC(C)COC(=O)N[C@H](CCC(=O)O)C(=O)N1[C@@H](CC2=CC=CC=C21)C(=O)N[C@@H](CC(F)F)C(=O)NCCC3=C(C=C(C=C3)C(=O)O)Cl
InChI
InChI=1S/C32H37ClF2N4O9/c1-17(2)16-48-32(47)38-22(9-10-27(40)41)30(44)39-24-6-4-3-5-19(24)14-25(39)29(43)37-23(15-26(34)35)28(42)36-12-11-18-7-8-20(31(45)46)13-21(18)33/h3-8,13,17,22-23,25-26H,9-12,14-16H2,1-2H3,(H,36,42)(H,37,43)(H,38,47)(H,40,41)(H,45,46)/t22-,23+,25+/m1/s1
InChIKey
OBFXEWOUJXHGQT-CUYJMHBOSA-N
Compound name
4-[2-[[(2S)-2-[[(2S)-1-[(2R)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.22174 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.22902 251.2
[M+Na]+ 717.21096 247.7
[M-H]- 693.21446 251.0
[M+NH4]+ 712.25556 248.9
[M+K]+ 733.18490 248.0
[M+H-H2O]+ 677.21900 242.6
[M+HCOO]- 739.21994 254.6
[M+CH3COO]- 753.23559 280.4
[M+Na-2H]- 715.19641 263.4
[M]+ 694.22119 254.4
[M]- 694.22229 254.4
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.