CID 507485

Chembl365220

Structural Information

Molecular Formula
C29H42F4N4O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCCC1=C(C=C(C=C1F)C(=O)O)F)NC(=O)[C@H](C(C)C)NC(=O)OCC(C)C
InChI
InChI=1S/C29H42F4N4O7/c1-14(2)9-21(36-27(40)24(16(5)6)37-29(43)44-13-15(3)4)26(39)35-22(12-23(32)33)25(38)34-8-7-18-19(30)10-17(28(41)42)11-20(18)31/h10-11,14-16,21-24H,7-9,12-13H2,1-6H3,(H,34,38)(H,35,39)(H,36,40)(H,37,43)(H,41,42)/t21-,22-,24-/m0/s1
InChIKey
PNZPPAFNQZUOHS-FIXSFTCYSA-N
Compound name
4-[2-[[(2S)-4,4-difluoro-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]pentanoyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

634.29895 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.30623 234.3
[M+Na]+ 657.28817 250.1
[M-H]- 633.29167 249.5
[M+NH4]+ 652.33277 249.7
[M+K]+ 673.26211 247.7
[M+H-H2O]+ 617.29621 237.5
[M+HCOO]- 679.29715 217.7
[M+CH3COO]- 693.31280 280.2
[M+Na-2H]- 655.27362 227.7
[M]+ 634.29840 221.7
[M]- 634.29950 221.7
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.