CID 487913

(3s)-3-{(2s)-2-[(2s)-4-carboxy-2-({[4-(methoxycarbonyl)phenyl]methoxy}amino)butanoylamino]-4-methylpentanoylamino}-5,5-difluoro-2-oxopentanoic acid

Structural Information

Molecular Formula
C26H37F2N3O8
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NOCC1=CC=C(C=C1)C(=O)OC
InChI
InChI=1S/C26H37F2N3O8/c1-6-15(4)21(31-39-13-16-7-9-17(10-8-16)26(37)38-5)24(34)30-19(11-14(2)3)23(33)29-18(12-20(27)28)22(32)25(35)36/h7-10,14-15,18-21,31H,6,11-13H2,1-5H3,(H,29,33)(H,30,34)(H,35,36)/t15?,18-,19-,21-/m0/s1
InChIKey
BMYDASIQKPYALH-FEGDMLQVSA-N
Compound name
(3S)-5,5-difluoro-3-[[(2S)-2-[[(2S)-2-[(4-methoxycarbonylphenyl)methoxyamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

557.2549 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.26218 220.3
[M+Na]+ 580.24412 235.4
[M-H]- 556.24762 233.1
[M+NH4]+ 575.28872 235.7
[M+K]+ 596.21806 230.4
[M+H-H2O]+ 540.25216 225.0
[M+HCOO]- 602.25310 209.1
[M+CH3COO]- 616.26875 261.6
[M+Na-2H]- 578.22957 214.5
[M]+ 557.25435 212.4
[M]- 557.25545 212.4
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.