CID 4470577

1,3,4,9-tetrahydro-2-(hydroxybenzoyl)-9-[(4-hydroxyphenyl)methyl]-6-methoxy-2h-pyrido[3,4-b]indole

Structural Information

Molecular Formula
C25H22N2O3
SMILES
C1CN(CC2=C1C3=CC=CC=C3N2CC4=CC=C(C=C4)O)C(=O)C5=CC=C(C=C5)O
InChI
InChI=1S/C25H22N2O3/c28-19-9-5-17(6-10-19)15-27-23-4-2-1-3-21(23)22-13-14-26(16-24(22)27)25(30)18-7-11-20(29)12-8-18/h1-12,28-29H,13-16H2
InChIKey
ADXYEWMDAGIULV-UHFFFAOYSA-N
Compound name
(4-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

22
Patents

398.16306 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.17034 196.2
[M+Na]+ 421.15228 203.6
[M-H]- 397.15578 202.8
[M+NH4]+ 416.19688 206.3
[M+K]+ 437.12622 195.9
[M+H-H2O]+ 381.16032 185.7
[M+HCOO]- 443.16126 210.5
[M+CH3COO]- 457.17691 204.5
[M+Na-2H]- 419.13773 197.1
[M]+ 398.16251 195.2
[M]- 398.16361 195.2
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

patents stripe