CID 155293319

Ns00073774

Structural Information

Molecular Formula
C18H20N2O4
SMILES
C1[C@@H]([C@H]1N=C2C[C@H](C(=O)C=C2O)C[C@H](C(=O)O)N)C3=CC=CC=C3
InChI
InChI=1S/C18H20N2O4/c19-13(18(23)24)6-11-7-15(17(22)9-16(11)21)20-14-8-12(14)10-4-2-1-3-5-10/h1-5,9,11-14,22H,6-8,19H2,(H,23,24)/t11-,12-,13-,14+/m1/s1
InChIKey
QDTWKLJWNHRCPJ-SYQHCUMBSA-N
Compound name
(2R)-2-amino-3-[(1R)-4-hydroxy-2-oxo-5-[(1S,2R)-2-phenylcyclopropyl]iminocyclohex-3-en-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.1423 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.14958 169.1
[M+Na]+ 351.13152 175.3
[M-H]- 327.13502 177.4
[M+NH4]+ 346.17612 176.8
[M+K]+ 367.10546 170.3
[M+H-H2O]+ 311.13956 161.7
[M+HCOO]- 373.14050 189.1
[M+CH3COO]- 387.15615 214.6
[M+Na-2H]- 349.11697 168.7
[M]+ 328.14175 168.1
[M]- 328.14285 168.1
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.