CID 12146514

477254-82-3

Structural Information

Molecular Formula
C17H25NO7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC(=C(C(=C1)OC)OC)OC)C(=O)O
InChI
InChI=1S/C17H25NO7/c1-17(2,3)25-16(21)18-11(15(19)20)7-10-8-12(22-4)14(24-6)13(9-10)23-5/h8-9,11H,7H2,1-6H3,(H,18,21)(H,19,20)/t11-/m0/s1
InChIKey
ZVGAWGZORXNQJF-NSHDSACASA-N
Compound name
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3,4,5-trimethoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

355.16312 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.17040 180.7
[M+Na]+ 378.15234 185.7
[M-H]- 354.15584 182.9
[M+NH4]+ 373.19694 192.9
[M+K]+ 394.12628 186.5
[M+H-H2O]+ 338.16038 173.9
[M+HCOO]- 400.16132 199.4
[M+CH3COO]- 414.17697 215.6
[M+Na-2H]- 376.13779 180.6
[M]+ 355.16257 188.2
[M]- 355.16367 188.2
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