CID 56846981

1012341-48-8

Structural Information

Molecular Formula
C23H27NO4
SMILES
C/C(=C\[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)/C(=O)O
InChI
InChI=1S/C23H27NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-14,20H,15H2,1-4H3,(H,24,27)(H,25,26)/b16-14+/t20-/m0/s1
InChIKey
JXTNUXJSXXIIFE-VISDOYDDSA-N
Compound name
(E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

381.194 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.20128 193.4
[M+Na]+ 404.18322 202.4
[M+NH4]+ 399.22782 197.8
[M+K]+ 420.15716 198.1
[M-H]- 380.18672 194.7
[M+Na-2H]- 402.16867 198.1
[M]+ 381.19345 194.7
[M]- 381.19455 194.7
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

patents stripe