CID 381199

Nsc667530

Structural Information

Molecular Formula
C28H30N2O10S
SMILES
CC(=O)OCC1C(C(C(C(O1)N2C3=C(CCCC3)C(=C(C2=S)C#N)C4=CC=CO4)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C28H30N2O10S/c1-14(31)36-13-22-24(37-15(2)32)25(38-16(3)33)26(39-17(4)34)27(40-22)30-20-9-6-5-8-18(20)23(19(12-29)28(30)41)21-10-7-11-35-21/h7,10-11,22,24-27H,5-6,8-9,13H2,1-4H3
InChIKey
IEAUJZRVZPBRTJ-UHFFFAOYSA-N
Compound name
[3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-2-sulfanylidene-5,6,7,8-tetrahydroquinolin-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.1621 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.16938 235.0
[M+Na]+ 609.15132 240.7
[M-H]- 585.15482 242.4
[M+NH4]+ 604.19592 236.4
[M+K]+ 625.12526 239.5
[M+H-H2O]+ 569.15936 221.0
[M+HCOO]- 631.16030 237.8
[M+CH3COO]- 645.17595 260.9
[M+Na-2H]- 607.13677 227.3
[M]+ 586.16155 237.7
[M]- 586.16265 237.7
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.