CID 44146354

Einecs 302-942-0

Structural Information

Molecular Formula
C21H24N2O4
SMILES
CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC=O
InChI
InChI=1S/C21H24N2O4/c1-2-27-21(26)19(14-17-11-7-4-8-12-17)23-20(25)18(22-15-24)13-16-9-5-3-6-10-16/h3-12,15,18-19H,2,13-14H2,1H3,(H,22,24)(H,23,25)/t18-,19-/m0/s1
InChIKey
WMNMKMOXKDFVCM-OALUTQOASA-N
Compound name
ethyl (2S)-2-[[(2S)-2-formamido-3-phenylpropanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.1736 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.180876 189.8
[M+Na]+ 391.162818 190.8
[M-H]- 367.166324 194.9
[M+NH4]+ 386.207423 200.0
[M+K]+ 407.136758 188.2
[M+H-H2O]+ 351.170860 180.0
[M+HCOO]- 413.171801 211.1
[M+CH3COO]- 427.187451 220.9
[M+Na-2H]- 389.148266 190.2
[M]+ 368.17305142 190.7
[M]- 368.17414858 190.7
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

No patent data available for this compound.