CID 6184512

Nsc660023

Structural Information

Molecular Formula
C25H24N2O7S2
SMILES
CC(=O)/C(=C\N1C(=O)/C(=C/C2=CC(=C(C(=C2)OC)OC)OC)/SC1=S)/C(=O)NC3=CC=CC=C3OC
InChI
InChI=1S/C25H24N2O7S2/c1-14(28)16(23(29)26-17-8-6-7-9-18(17)31-2)13-27-24(30)21(36-25(27)35)12-15-10-19(32-3)22(34-5)20(11-15)33-4/h6-13H,1-5H3,(H,26,29)/b16-13+,21-12-
InChIKey
UUWXOJAFWFZUAS-QALFBOGXSA-N
Compound name
(2E)-N-(2-methoxyphenyl)-3-oxo-2-[[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methylidene]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.1025 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.10978 222.7
[M+Na]+ 551.09172 227.3
[M-H]- 527.09522 230.3
[M+NH4]+ 546.13632 228.8
[M+K]+ 567.06566 222.0
[M+H-H2O]+ 511.09976 214.6
[M+HCOO]- 573.10070 231.0
[M+CH3COO]- 587.11635 245.6
[M+Na-2H]- 549.07717 215.2
[M]+ 528.10195 230.4
[M]- 528.10305 230.4
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.