CID 5288998

N-(carboxycarbonyl)-d-phenylalanine

Structural Information

Molecular Formula
C11H11NO5
SMILES
C1=CC=C(C=C1)C[C@H](C(=O)O)NC(=O)C(=O)O
InChI
InChI=1S/C11H11NO5/c13-9(11(16)17)12-8(10(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m1/s1
InChIKey
ULQWGBCNOHBNDB-MRVPVSSYSA-N
Compound name
(2R)-2-(oxaloamino)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

48
Patents

237.06372 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.07100 150.6
[M+Na]+ 260.05294 155.0
[M-H]- 236.05644 151.2
[M+NH4]+ 255.09754 165.7
[M+K]+ 276.02688 153.8
[M+H-H2O]+ 220.06098 144.2
[M+HCOO]- 282.06192 170.2
[M+CH3COO]- 296.07757 187.5
[M+Na-2H]- 258.03839 152.1
[M]+ 237.06317 149.0
[M]- 237.06427 149.0
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