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]+ 379.16524 187.0
[M+Na]+ 401.14718 199.2
[M-H]- 377.15068 193.9
[M+NH4]+ 396.19178 209.5
[M+K]+ 417.12112 194.4
[M+H-H2O]+ 361.15522 181.3
[M+HCOO]- 423.15616 202.2
[M+CH3COO]- 437.17181 198.5
[M+Na-2H]- 399.13263 188.8
[M]+ 378.15741 193.5
[M]- 378.15851 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.