CID 3060360

Brn 5188336

Structural Information

Molecular Formula
C26H29NO8
SMILES
CC1C(=O)C2=C(C1=O)N(C3=C(C2C4=CC(=C(C(=C4)OC)OC)OC)C(=O)CC(C3)(C)C)CC(=O)O
InChI
InChI=1S/C26H29NO8/c1-12-23(31)21-19(13-7-16(33-4)25(35-6)17(8-13)34-5)20-14(9-26(2,3)10-15(20)28)27(11-18(29)30)22(21)24(12)32/h7-8,12,19H,9-11H2,1-6H3,(H,29,30)
InChIKey
XDMSWKWKYMSCAU-UHFFFAOYSA-N
Compound name
2-[2,6,6-trimethyl-1,3,8-trioxo-9-(3,4,5-trimethoxyphenyl)-7,9-dihydro-5H-cyclopenta[b]quinolin-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.18933 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.19661 209.7
[M+Na]+ 506.17855 218.5
[M-H]- 482.18205 216.1
[M+NH4]+ 501.22315 221.6
[M+K]+ 522.15249 215.8
[M+H-H2O]+ 466.18659 202.8
[M+HCOO]- 528.18753 221.8
[M+CH3COO]- 542.20318 244.0
[M+Na-2H]- 504.16400 205.4
[M]+ 483.18878 217.0
[M]- 483.18988 217.0
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.