CID 137951549

2193052-16-1

Structural Information

Molecular Formula
C15H21NO5
SMILES
C[C@@H](C1=CC(=C(C=C1)OC)C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C15H21NO5/c1-9(16-14(19)21-15(2,3)4)10-6-7-12(20-5)11(8-10)13(17)18/h6-9H,1-5H3,(H,16,19)(H,17,18)/t9-/m0/s1
InChIKey
RGVLYWINTIDCGC-VIFPVBQESA-N
Compound name
2-methoxy-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.14197 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.14925 167.5
[M+Na]+ 318.13119 172.9
[M-H]- 294.13469 169.8
[M+NH4]+ 313.17579 182.1
[M+K]+ 334.10513 172.5
[M+H-H2O]+ 278.13923 161.3
[M+HCOO]- 340.14017 186.5
[M+CH3COO]- 354.15582 203.9
[M+Na-2H]- 316.11664 168.5
[M]+ 295.14142 170.9
[M]- 295.14252 170.9
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.