CID 36690

Brn 0443539

Structural Information

Molecular Formula
C19H22N2O3
SMILES
CN(C)CCOC(=O)C1(C2=C(CCC3=CC=CC=C31)N=CC=C2)O
InChI
InChI=1S/C19H22N2O3/c1-21(2)12-13-24-18(22)19(23)15-7-4-3-6-14(15)9-10-17-16(19)8-5-11-20-17/h3-8,11,23H,9-10,12-13H2,1-2H3
InChIKey
TYJPWISBRRQRBC-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.16306 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.170336 175.3
[M+Na]+ 349.152278 180.8
[M-H]- 325.155784 180.3
[M+NH4]+ 344.196883 190.8
[M+K]+ 365.126218 181.9
[M+H-H2O]+ 309.160320 168.2
[M+HCOO]- 371.161261 192.9
[M+CH3COO]- 385.176911 212.5
[M+Na-2H]- 347.137726 181.1
[M]+ 326.16251142 174.9
[M]- 326.16360858 174.9
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.