CID 165979053

2757961-39-8

Structural Information

Molecular Formula
C15H19NO5
SMILES
CC(C)(C)OC(=O)N[C@@H]1COCC2=C1C=CC(=C2)C(=O)O
InChI
InChI=1S/C15H19NO5/c1-15(2,3)21-14(19)16-12-8-20-7-10-6-9(13(17)18)4-5-11(10)12/h4-6,12H,7-8H2,1-3H3,(H,16,19)(H,17,18)/t12-/m1/s1
InChIKey
XRLZCUYJBXHYBC-GFCCVEGCSA-N
Compound name
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isochromene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.1263 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.133576 165.6
[M+Na]+ 316.115518 170.7
[M-H]- 292.119024 169.0
[M+NH4]+ 311.160123 179.8
[M+K]+ 332.089458 170.5
[M+H-H2O]+ 276.123560 159.5
[M+HCOO]- 338.124501 181.6
[M+CH3COO]- 352.140151 201.7
[M+Na-2H]- 314.100966 170.3
[M]+ 293.12575142 166.4
[M]- 293.12684858 166.4
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.