CID 122009

Mtdq-da

Structural Information

Molecular Formula
C25H30N2O6S2
SMILES
CC1(C=C(C2=C(N1)C=CC(=C2)CC3=CC4=C(C=C3)NC(C=C4CS(=O)(=O)O)(C)C)CS(=O)(=O)O)C
InChI
InChI=1S/C25H30N2O6S2/c1-24(2)12-18(14-34(28,29)30)20-10-16(5-7-22(20)26-24)9-17-6-8-23-21(11-17)19(15-35(31,32)33)13-25(3,4)27-23/h5-8,10-13,26-27H,9,14-15H2,1-4H3,(H,28,29,30)(H,31,32,33)
InChIKey
QGIHIJVOMXWTKE-UHFFFAOYSA-N
Compound name
[6-[[2,2-dimethyl-4-(sulfomethyl)-1H-quinolin-6-yl]methyl]-2,2-dimethyl-1H-quinolin-4-yl]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

76
Patents

518.15454 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.16182 215.5
[M+Na]+ 541.14376 225.6
[M+NH4]+ 536.18836 221.7
[M+K]+ 557.11770 214.4
[M-H]- 517.14726 214.6
[M+Na-2H]- 539.12921 221.6
[M]+ 518.15399 217.9
[M]- 518.15509 217.9
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