CID 6712312

142335-42-0

Structural Information

Molecular Formula

C₁₅H₁₉NO₅

SMILES

CC(C)(C)OC(=O)N1CC2=C(C[C@H]1C(=O)O)C=CC(=C2)O

InChI

InChI=1S/C15H19NO5/c1-15(2,3)21-14(20)16-8-10-6-11(17)5-4-9(10)7-12(16)13(18)19/h4-6,12,17H,7-8H2,1-3H3,(H,18,19)/t12-/m0/s1

InChIKey

ZJYIVHWYSNWCSX-LBPRGKRZSA-N

Compound name

(3S)-7-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 245
Patents: 293.1263 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	294.133576	166.2
[M+Na]+	316.115518	172.4
[M-H]-	292.119024	166.5
[M+NH4]+	311.160123	180.2
[M+K]+	332.089458	170.4
[M+H-H2O]+	276.123560	160.1
[M+HCOO]-	338.124501	179.2
[M+CH3COO]-	352.140151	197.9
[M+Na-2H]-	314.100966	168.5
[M]+	293.12575142	166.1
[M]-	293.12684858	166.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe