CID 381203

Nsc667535

Structural Information

Molecular Formula
C34H34N2O11S
SMILES
CCOC(=O)C1=C(N(C(=S)C(=C1C2=CC=CC3=CC=CC=C32)C#N)C4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C
InChI
InChI=1S/C34H34N2O11S/c1-7-42-34(41)27-17(2)36(33(48)25(15-35)28(27)24-14-10-12-22-11-8-9-13-23(22)24)32-31(46-21(6)40)30(45-20(5)39)29(44-19(4)38)26(47-32)16-43-18(3)37/h8-14,26,29-32H,7,16H2,1-6H3
InChIKey
VEHGZWVRQJUION-UHFFFAOYSA-N
Compound name
ethyl 5-cyano-2-methyl-4-naphthalen-1-yl-6-sulfanylidene-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.18835 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.19563 257.2
[M+Na]+ 701.17757 261.9
[M-H]- 677.18107 263.5
[M+NH4]+ 696.22217 254.2
[M+K]+ 717.15151 261.0
[M+H-H2O]+ 661.18561 240.6
[M+HCOO]- 723.18655 259.4
[M+CH3COO]- 737.20220 279.0
[M+Na-2H]- 699.16302 248.7
[M]+ 678.18780 262.8
[M]- 678.18890 262.8
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.