CID 385413

Nsc676592

Structural Information

Molecular Formula
C33H36N2O10S
SMILES
CC1=CC=C(C=C1)C2=C(C(=S)N(C3=C2C(=O)CC(C3)(C)C)C4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C#N
InChI
InChI=1S/C33H36N2O10S/c1-16-8-10-21(11-9-16)26-22(14-34)32(46)35(23-12-33(6,7)13-24(40)27(23)26)31-30(44-20(5)39)29(43-19(4)38)28(42-18(3)37)25(45-31)15-41-17(2)36/h8-11,25,28-31H,12-13,15H2,1-7H3
InChIKey
SEJBIIUWMLTVCE-UHFFFAOYSA-N
Compound name
[3,4,5-triacetyloxy-6-[3-cyano-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-2-sulfanylidene-6,8-dihydroquinolin-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.20905 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.21633 248.1
[M+Na]+ 675.19827 254.4
[M-H]- 651.20177 254.6
[M+NH4]+ 670.24287 248.6
[M+K]+ 691.17221 252.3
[M+H-H2O]+ 635.20631 233.3
[M+HCOO]- 697.20725 249.1
[M+CH3COO]- 711.22290 276.1
[M+Na-2H]- 673.18372 240.7
[M]+ 652.20850 251.8
[M]- 652.20960 251.8
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.