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]+ 312.14418 170.0
[M+Na]+ 334.12612 174.8
[M-H]- 310.12962 169.7
[M+NH4]+ 329.17072 182.5
[M+K]+ 350.10006 173.7
[M+H-H2O]+ 294.13416 164.6
[M+HCOO]- 356.13510 185.6
[M+CH3COO]- 370.15075 201.2
[M+Na-2H]- 332.11157 172.7
[M]+ 311.13635 171.2
[M]- 311.13745 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