CID 14039232

Einecs 242-461-2

Structural Information

Molecular Formula
C21H25NO4
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)OC(C)(C)C1=CC=C(C=C1)C2=CC=CC=C2
InChI
InChI=1S/C21H25NO4/c1-14(2)18(19(23)24)22-20(25)26-21(3,4)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-14,18H,1-4H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKey
KUYAFFLIGNITLI-SFHVURJKSA-N
Compound name
(2S)-3-methyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.17834 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.185616 185.5
[M+Na]+ 378.167558 188.2
[M-H]- 354.171064 190.1
[M+NH4]+ 373.212163 196.6
[M+K]+ 394.141498 186.0
[M+H-H2O]+ 338.175600 177.5
[M+HCOO]- 400.176541 202.7
[M+CH3COO]- 414.192191 215.8
[M+Na-2H]- 376.153006 185.4
[M]+ 355.17779142 186.0
[M]- 355.17888858 186.0
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.