CID 506592

O4-(3-heptyl-7-methoxy-2-methyl-4-quinolyl) o1-methyl butanedioate

Structural Information

Molecular Formula
C23H31NO5
SMILES
CCCCCCCC1=C(N=C2C=C(C=CC2=C1OC(=O)CCC(=O)OC)OC)C
InChI
InChI=1S/C23H31NO5/c1-5-6-7-8-9-10-18-16(2)24-20-15-17(27-3)11-12-19(20)23(18)29-22(26)14-13-21(25)28-4/h11-12,15H,5-10,13-14H2,1-4H3
InChIKey
PUTXTHNBVUTFNY-UHFFFAOYSA-N
Compound name
4-O-(3-heptyl-7-methoxy-2-methylquinolin-4-yl) 1-O-methyl butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.2202 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.22748 199.8
[M+Na]+ 424.20942 205.6
[M-H]- 400.21292 202.0
[M+NH4]+ 419.25402 210.8
[M+K]+ 440.18336 202.5
[M+H-H2O]+ 384.21746 190.6
[M+HCOO]- 446.21840 217.3
[M+CH3COO]- 460.23405 226.9
[M+Na-2H]- 422.19487 198.8
[M]+ 401.21965 209.7
[M]- 401.22075 209.7
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.