CID 487915

(3s)-3-((2s)-2-{(2s)-4-carboxy-2-[(phenylmethoxy)carbonylamino]butanoylamino}-3-phenylpropanoylamino)-5,5-difluoro-2-oxopentanoic acid

Structural Information

Molecular Formula
C28H33F2N3O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C28H33F2N3O7/c1-3-17(2)23(33-28(39)40-16-19-12-8-5-9-13-19)26(36)32-21(14-18-10-6-4-7-11-18)25(35)31-20(15-22(29)30)24(34)27(37)38/h4-13,17,20-23H,3,14-16H2,1-2H3,(H,31,35)(H,32,36)(H,33,39)(H,37,38)/t17-,20-,21-,23-/m0/s1
InChIKey
ULLAZOQXJHYBMN-GCBQAYLCSA-N
Compound name
(3S)-5,5-difluoro-3-[[(2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

561.22864 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.23592 232.3
[M+Na]+ 584.21786 227.6
[M-H]- 560.22136 232.2
[M+NH4]+ 579.26246 232.6
[M+K]+ 600.19180 228.1
[M+H-H2O]+ 544.22590 220.4
[M+HCOO]- 606.22684 243.8
[M+CH3COO]- 620.24249 258.7
[M+Na-2H]- 582.20331 222.5
[M]+ 561.22809 230.1
[M]- 561.22919 230.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.