CID 15719345

62631-37-2

Structural Information

Molecular Formula
C15H21NO6
SMILES
C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C15H21NO6/c1-14(2,3)22-13(21)16-15(4,12(19)20)8-9-5-6-10(17)11(18)7-9/h5-7,17-18H,8H2,1-4H3,(H,16,21)(H,19,20)/t15-/m0/s1
InChIKey
ZQLMBOMVHDKAKS-HNNXBMFYSA-N
Compound name
(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

311.1369 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.144176 170.0
[M+Na]+ 334.126118 174.8
[M-H]- 310.129624 169.7
[M+NH4]+ 329.170723 182.5
[M+K]+ 350.100058 173.7
[M+H-H2O]+ 294.134160 164.6
[M+HCOO]- 356.135101 185.6
[M+CH3COO]- 370.150751 201.2
[M+Na-2H]- 332.111566 172.7
[M]+ 311.13635142 171.2
[M]- 311.13744858 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

No literature data available for this compound.

Patent stripe

patents stripe