CID 165979053

(4s)-4-{[(tert-butoxy)carbonyl]amino}-3,4-dihydro-1h-2-benzopyran-7-carboxylic acid

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]+ 294.13358 165.6
[M+Na]+ 316.11552 174.4
[M+NH4]+ 311.16012 171.1
[M+K]+ 332.08946 171.7
[M-H]- 292.11902 166.6
[M+Na-2H]- 314.10097 167.5
[M]+ 293.12575 166.8
[M]- 293.12685 166.8
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.