CID 507687

4-[2-[[(2s)-2-[[(4r)-4-[(3,4-dichlorophenyl)methoxy]-1-[(2s)-2-hydroxy-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluoro-butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid

Structural Information

Molecular Formula
C30H33Cl2F4N3O7
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=C(C=C(C=C2F)C(=O)O)F)OCC3=CC(=C(C=C3)Cl)Cl)O
InChI
InChI=1S/C30H33Cl2F4N3O7/c1-14(2)26(40)29(43)39-12-17(46-13-15-3-4-19(31)20(32)7-15)10-24(39)28(42)38-23(11-25(35)36)27(41)37-6-5-18-21(33)8-16(30(44)45)9-22(18)34/h3-4,7-9,14,17,23-26,40H,5-6,10-13H2,1-2H3,(H,37,41)(H,38,42)(H,44,45)/t17-,23+,24?,26+/m1/s1
InChIKey
RVTJNVFIDMQFIH-IPRNIJSTSA-N
Compound name
4-[2-[[(2S)-2-[[(4R)-4-[(3,4-dichlorophenyl)methoxy]-1-[(2S)-2-hydroxy-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

693.16315 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.17043 244.8
[M+Na]+ 716.15237 246.2
[M-H]- 692.15587 245.0
[M+NH4]+ 711.19697 243.7
[M+K]+ 732.12631 242.3
[M+H-H2O]+ 676.16041 235.4
[M+HCOO]- 738.16135 242.8
[M+CH3COO]- 752.17700 276.1
[M+Na-2H]- 714.13782 229.8
[M]+ 693.16260 246.5
[M]- 693.16370 246.5
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.