CID 7019052

(s)-2-((s)-2-((tert-butoxycarbonyl)amino)-3-phenylpropanamido)-3-phenylpropanoic acid

Structural Information

Molecular Formula
C23H28N2O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C23H28N2O5/c1-23(2,3)30-22(29)25-18(14-16-10-6-4-7-11-16)20(26)24-19(21(27)28)15-17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3,(H,24,26)(H,25,29)(H,27,28)/t18-,19-/m0/s1
InChIKey
NNOBHAOOLCEJBL-OALUTQOASA-N
Compound name
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

412.19983 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.20711 199.8
[M+Na]+ 435.18905 199.6
[M-H]- 411.19255 203.6
[M+NH4]+ 430.23365 207.7
[M+K]+ 451.16299 198.1
[M+H-H2O]+ 395.19709 190.9
[M+HCOO]- 457.19803 216.7
[M+CH3COO]- 471.21368 226.7
[M+Na-2H]- 433.17450 199.0
[M]+ 412.19928 199.8
[M]- 412.20038 199.8
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