CID 5009988

2-tert-butyl-4-(4-methoxy-benzylidene)-1,2,3,4-tetrahydro-acridine-9-carboxylic acid

Structural Information

Molecular Formula
C26H27NO3
SMILES
CC(C)(C)C1CC(=CC2=CC=C(C=C2)OC)C3=NC4=CC=CC=C4C(=C3C1)C(=O)O
InChI
InChI=1S/C26H27NO3/c1-26(2,3)18-14-17(13-16-9-11-19(30-4)12-10-16)24-21(15-18)23(25(28)29)20-7-5-6-8-22(20)27-24/h5-13,18H,14-15H2,1-4H3,(H,28,29)
InChIKey
GAPWIIRKBBTHQT-UHFFFAOYSA-N
Compound name
2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.1991 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.20638 201.1
[M+Na]+ 424.18832 207.2
[M-H]- 400.19182 206.1
[M+NH4]+ 419.23292 211.8
[M+K]+ 440.16226 200.9
[M+H-H2O]+ 384.19636 191.4
[M+HCOO]- 446.19730 212.9
[M+CH3COO]- 460.21295 224.9
[M+Na-2H]- 422.17377 202.7
[M]+ 401.19855 200.7
[M]- 401.19965 200.7
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.