CID 12046015

70691-56-4

Structural Information

Molecular Formula
C22H28N2O3
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2)N
InChI
InChI=1S/C22H28N2O3/c1-16(2)13-19(23)21(25)24-20(14-17-9-5-3-6-10-17)22(26)27-15-18-11-7-4-8-12-18/h3-12,16,19-20H,13-15,23H2,1-2H3,(H,24,25)/t19-,20-/m0/s1
InChIKey
ZCLDGTLOGGRLSD-PMACEKPBSA-N
Compound name
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

368.21 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.217276 193.5
[M+Na]+ 391.199218 193.8
[M-H]- 367.202724 198.0
[M+NH4]+ 386.243823 203.6
[M+K]+ 407.173158 191.2
[M+H-H2O]+ 351.207260 184.0
[M+HCOO]- 413.208201 212.5
[M+CH3COO]- 427.223851 222.9
[M+Na-2H]- 389.184666 191.0
[M]+ 368.20945142 192.5
[M]- 368.21054858 192.5
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