CID 46193546

(2r,4s)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid

Structural Information

Molecular Formula
C23H29NO4
SMILES
C[C@H](C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C23H29NO4/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/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26)/t16-,20+/m1/s1
InChIKey
YNELJETWNMPEEH-UZLBHIALSA-N
Compound name
(2R,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

152
Patents

383.20966 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.21694 194.9
[M+Na]+ 406.19888 196.8
[M-H]- 382.20238 199.2
[M+NH4]+ 401.24348 204.9
[M+K]+ 422.17282 194.2
[M+H-H2O]+ 366.20692 186.6
[M+HCOO]- 428.20786 211.4
[M+CH3COO]- 442.22351 221.0
[M+Na-2H]- 404.18433 193.8
[M]+ 383.20911 196.1
[M]- 383.21021 196.1
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