CID 2733657

(r)-(-)-alpha-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-4-hydroxybenzeneacetic acid

Structural Information

Molecular Formula
C15H17N3O6
SMILES
CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)O
InChI
InChI=1S/C15H17N3O6/c1-2-17-7-8-18(13(21)12(17)20)15(24)16-11(14(22)23)9-3-5-10(19)6-4-9/h3-6,11,19H,2,7-8H2,1H3,(H,16,24)(H,22,23)/t11-/m1/s1
InChIKey
IPARGUVYMOMVNU-LLVKDONJSA-N
Compound name
(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

335.11172 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.11900 174.0
[M+Na]+ 358.10094 178.6
[M-H]- 334.10444 175.2
[M+NH4]+ 353.14554 182.7
[M+K]+ 374.07488 176.3
[M+H-H2O]+ 318.10898 165.4
[M+HCOO]- 380.10992 188.0
[M+CH3COO]- 394.12557 208.3
[M+Na-2H]- 356.08639 172.5
[M]+ 335.11117 171.2
[M]- 335.11227 171.2
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