CID 507717

4-[2-[[(2s)-2-[[(2s)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methyl-pentanoyl]amino]-4,4-difluoro-butanoyl]amino]ethyl]-3-chloro-benzoic acid

Structural Information

Molecular Formula
C33H34ClF2N3O7
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=CC=CC=C2C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C33H34ClF2N3O7/c1-18(2)15-26(38-29(40)23-9-5-3-7-21(23)22-8-4-6-10-24(22)33(45)46)31(42)39-27(17-28(35)36)30(41)37-14-13-19-11-12-20(32(43)44)16-25(19)34/h3-12,16,18,26-28H,13-15,17H2,1-2H3,(H,37,41)(H,38,40)(H,39,42)(H,43,44)(H,45,46)/t26-,27-/m0/s1
InChIKey
QQUKQDFYSAMRBR-SVBPBHIXSA-N
Compound name
4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.2053 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.21258 249.1
[M+Na]+ 680.19452 247.0
[M-H]- 656.19802 252.0
[M+NH4]+ 675.23912 246.5
[M+K]+ 696.16846 244.9
[M+H-H2O]+ 640.20256 238.2
[M+HCOO]- 702.20350 255.7
[M+CH3COO]- 716.21915 275.6
[M+Na-2H]- 678.17997 238.2
[M]+ 657.20475 250.0
[M]- 657.20585 250.0
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.