CID 507689

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

Structural Information

Molecular Formula
C28H37F4N3O7
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)OCC=C(C)C)O
InChI
InChI=1S/C28H37F4N3O7/c1-14(2)6-8-42-17-11-22(35(13-17)27(39)24(36)15(3)4)26(38)34-21(12-23(31)32)25(37)33-7-5-18-19(29)9-16(28(40)41)10-20(18)30/h6,9-10,15,17,21-24,36H,5,7-8,11-13H2,1-4H3,(H,33,37)(H,34,38)(H,40,41)/t17-,21+,22?,24+/m1/s1
InChIKey
SMEPDHUNTHLKRJ-PTZLVZROSA-N
Compound name
4-[2-[[(2S)-4,4-difluoro-2-[[(4R)-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-(3-methylbut-2-enoxy)pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

603.2568 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.26408 238.2
[M+Na]+ 626.24602 236.7
[M-H]- 602.24952 234.4
[M+NH4]+ 621.29062 238.2
[M+K]+ 642.21996 235.3
[M+H-H2O]+ 586.25406 227.3
[M+HCOO]- 648.25500 223.8
[M+CH3COO]- 662.27065 265.4
[M+Na-2H]- 624.23147 221.4
[M]+ 603.25625 233.9
[M]- 603.25735 233.9
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.