CID 383441

Nsc671808

Structural Information

Molecular Formula
C34H34N2O10S
SMILES
CC1=CC=C(C=C1)C2=CC(=C(C(=S)N2C3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C#N)C4=CC=C(C=C4)OC
InChI
InChI=1S/C34H34N2O10S/c1-18-7-9-24(10-8-18)28-15-26(23-11-13-25(41-6)14-12-23)27(16-35)34(47)36(28)33-32(45-22(5)40)31(44-21(4)39)30(43-20(3)38)29(46-33)17-42-19(2)37/h7-15,29-33H,17H2,1-6H3
InChIKey
SELLJEIZKGZBTI-UHFFFAOYSA-N
Compound name
[3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-sulfanylidenepyridin-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.1934 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.20068 256.6
[M+Na]+ 685.18262 262.0
[M-H]- 661.18612 265.1
[M+NH4]+ 680.22722 253.3
[M+K]+ 701.15656 260.2
[M+H-H2O]+ 645.19066 238.7
[M+HCOO]- 707.19160 260.9
[M+CH3COO]- 721.20725 275.6
[M+Na-2H]- 683.16807 247.2
[M]+ 662.19285 260.8
[M]- 662.19395 260.8
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.