CID 5482464

Chembl111018

Structural Information

Molecular Formula
C22H22N2O4
SMILES
CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C
InChI
InChI=1S/C22H22N2O4/c1-12-17-15(7-10-23-12)14-6-5-13(11-16(14)24-17)27-19(26)22-9-8-21(4,18(25)28-22)20(22,2)3/h5-7,10-11,24H,8-9H2,1-4H3
InChIKey
SHFXXVQXMDMYSM-UHFFFAOYSA-N
Compound name
(1-methyl-9H-pyrido[3,4-b]indol-7-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

378.15796 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.165236 187.0
[M+Na]+ 401.147178 199.2
[M-H]- 377.150684 193.9
[M+NH4]+ 396.191783 209.5
[M+K]+ 417.121118 194.4
[M+H-H2O]+ 361.155220 181.3
[M+HCOO]- 423.156161 202.2
[M+CH3COO]- 437.171811 198.5
[M+Na-2H]- 399.132626 188.8
[M]+ 378.15741142 193.5
[M]- 378.15850858 193.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.