CID 381200

Nsc667531

Structural Information

Molecular Formula
C23H26N2O6S
SMILES
COC1=CC=C(C=C1)C2=C(C(=S)N(C3=C2CCCC3)C4C(C(C(C(O4)CO)O)O)O)C#N
InChI
InChI=1S/C23H26N2O6S/c1-30-13-8-6-12(7-9-13)18-14-4-2-3-5-16(14)25(23(32)15(18)10-24)22-21(29)20(28)19(27)17(11-26)31-22/h6-9,17,19-22,26-29H,2-5,11H2,1H3
InChIKey
UNYDCIUYILQIRL-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-2-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.15115 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.15843 210.4
[M+Na]+ 481.14037 218.8
[M-H]- 457.14387 213.4
[M+NH4]+ 476.18497 214.8
[M+K]+ 497.11431 211.9
[M+H-H2O]+ 441.14841 196.3
[M+HCOO]- 503.14935 211.7
[M+CH3COO]- 517.16500 215.0
[M+Na-2H]- 479.12582 206.4
[M]+ 458.15060 204.4
[M]- 458.15170 204.4
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.