CID 46912012

137864-22-3

Structural Information

Molecular Formula
C31H34N2O3
SMILES
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C#N)[C@@H](C(C)C)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C31H34N2O3/c1-4-5-15-29(34)33(30(23(2)3)31(35)36-22-25-11-7-6-8-12-25)21-24-16-18-26(19-17-24)28-14-10-9-13-27(28)20-32/h6-14,16-19,23,30H,4-5,15,21-22H2,1-3H3/t30-/m0/s1
InChIKey
AYZFVKWRZGNQNU-PMERELPUSA-N
Compound name
benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

482.25696 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.26424 221.4
[M+Na]+ 505.24618 232.6
[M+NH4]+ 500.29078 223.5
[M+K]+ 521.22012 221.5
[M-H]- 481.24968 219.4
[M+Na-2H]- 503.23163 225.7
[M]+ 482.25641 221.6
[M]- 482.25751 221.6
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

patents stripe