CID 167312474

Synti

Structural Information

Molecular Formula
C28H24BrFN2O5
SMILES
C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)C2=C(C=CC(=C2)C(=O)C)F)N3CC4=C(C3=O)C=CC(=C4)Br
InChI
InChI=1S/C28H24BrFN2O5/c1-15(28(36)37)31-26(34)25(32-14-20-12-21(29)8-9-22(20)27(32)35)11-17-3-5-18(6-4-17)23-13-19(16(2)33)7-10-24(23)30/h3-10,12-13,15,25H,11,14H2,1-2H3,(H,31,34)(H,36,37)/t15-,25-/m0/s1
InChIKey
OIZONSTWGHXIOF-MQNRADLISA-N
Compound name
(2S)-2-[[(2S)-3-[4-(5-acetyl-2-fluorophenyl)phenyl]-2-(6-bromo-3-oxo-1H-isoindol-2-yl)propanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

566.08527 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.09255 228.0
[M+Na]+ 589.07449 233.9
[M-H]- 565.07799 236.5
[M+NH4]+ 584.11909 235.5
[M+K]+ 605.04843 222.5
[M+H-H2O]+ 549.08253 223.9
[M+HCOO]- 611.08347 239.0
[M+CH3COO]- 625.09912 249.7
[M+Na-2H]- 587.05994 221.7
[M]+ 566.08472 245.9
[M]- 566.08582 245.9
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.