CID 6479747

Chembl360164

Structural Information

Molecular Formula
C28H25NO7S2
SMILES
COC1=CC=CC(=C1)COC2=C(C=C(C=C2)/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)OCC4=CC(=CC=C4)OC
InChI
InChI=1S/C28H25NO7S2/c1-33-21-7-3-5-19(11-21)16-35-23-10-9-18(14-25-27(32)29(15-26(30)31)28(37)38-25)13-24(23)36-17-20-6-4-8-22(12-20)34-2/h3-14H,15-17H2,1-2H3,(H,30,31)/b25-14-
InChIKey
HJGSNZONMHSCDC-QFEZKATASA-N
Compound name
2-[(5Z)-5-[[3,4-bis[(3-methoxyphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

551.10724 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.11452 229.2
[M+Na]+ 574.09646 234.6
[M-H]- 550.09996 238.6
[M+NH4]+ 569.14106 233.8
[M+K]+ 590.07040 228.0
[M+H-H2O]+ 534.10450 220.0
[M+HCOO]- 596.10544 237.5
[M+CH3COO]- 610.12109 243.7
[M+Na-2H]- 572.08191 222.9
[M]+ 551.10669 236.7
[M]- 551.10779 236.7
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.