CID 92232352

23018-09-9

Structural Information

Molecular Formula
C20H22N2O6
SMILES
C[C@H](C(=O)O)NC(=O)[C@@H](CC1=CC=C(C=C1)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C20H22N2O6/c1-13(19(25)26)21-18(24)17(11-14-7-9-16(23)10-8-14)22-20(27)28-12-15-5-3-2-4-6-15/h2-10,13,17,23H,11-12H2,1H3,(H,21,24)(H,22,27)(H,25,26)/t13-,17-/m1/s1
InChIKey
LKRYTYVDKGHSPS-CXAGYDPISA-N
Compound name
(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.1478 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.15508 190.1
[M+Na]+ 409.13702 190.9
[M-H]- 385.14052 193.1
[M+NH4]+ 404.18162 198.2
[M+K]+ 425.11096 189.5
[M+H-H2O]+ 369.14506 181.0
[M+HCOO]- 431.14600 208.2
[M+CH3COO]- 445.16165 219.7
[M+Na-2H]- 407.12247 188.6
[M]+ 386.14725 189.5
[M]- 386.14835 189.5
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.