CID 2729198

39508-04-8

Structural Information

Molecular Formula
C15H21NO6
SMILES
C[C@@H](C(=O)O)NC(=O)OC(C)(C)C1=CC(=CC(=C1)OC)OC
InChI
InChI=1S/C15H21NO6/c1-9(13(17)18)16-14(19)22-15(2,3)10-6-11(20-4)8-12(7-10)21-5/h6-9H,1-5H3,(H,16,19)(H,17,18)/t9-/m0/s1
InChIKey
DQYVXSMGPCFHSK-VIFPVBQESA-N
Compound name
(2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 169.7
[M+Na]+ 334.126118 174.8
[M-H]- 310.129624 172.0
[M+NH4]+ 329.170723 183.4
[M+K]+ 350.100058 175.2
[M+H-H2O]+ 294.134160 163.2
[M+HCOO]- 356.135101 188.9
[M+CH3COO]- 370.150751 206.8
[M+Na-2H]- 332.111566 171.0
[M]+ 311.13635142 174.7
[M]- 311.13744858 174.7
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.