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]+ 329.149576 169.1
[M+Na]+ 351.131518 175.3
[M-H]- 327.135024 177.4
[M+NH4]+ 346.176123 176.8
[M+K]+ 367.105458 170.3
[M+H-H2O]+ 311.139560 161.7
[M+HCOO]- 373.140501 189.1
[M+CH3COO]- 387.156151 214.6
[M+Na-2H]- 349.116966 168.7
[M]+ 328.14175142 168.1
[M]- 328.14284858 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.