CID 383444

Nsc671811

Structural Information

Molecular Formula
C31H30N2O10S
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=CO4
InChI
InChI=1S/C31H30N2O10S/c1-16-8-10-21(11-9-16)24-13-22(25-7-6-12-38-25)23(14-32)31(44)33(24)30-29(42-20(5)37)28(41-19(4)36)27(40-18(3)35)26(43-30)15-39-17(2)34/h6-13,26-30H,15H2,1-5H3
InChIKey
ITKKNDUCUJZUCK-UHFFFAOYSA-N
Compound name
[3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-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

622.1621 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.16938 248.0
[M+Na]+ 645.15132 254.5
[M-H]- 621.15482 257.8
[M+NH4]+ 640.19592 246.9
[M+K]+ 661.12526 253.4
[M+H-H2O]+ 605.15936 232.1
[M+HCOO]- 667.16030 253.5
[M+CH3COO]- 681.17595 267.2
[M+Na-2H]- 643.13677 238.4
[M]+ 622.16155 252.6
[M]- 622.16265 252.6
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.