CID 5470052

Nsc697192

Structural Information

Molecular Formula
C50H46N4O10S2
SMILES
C1=CC=C2C(=C(C=CC2=C1)O)C3S/C(=C/C4=CC(=C(C=C4)O)O)/C(=O)N3NC(=O)CCCCCCCCC(=O)NN5C(=O)/C(=C\C6=CC(=C(C=C6)O)O)/SC5C7=C(C=CC8=CC=CC=C78)O
InChI
InChI=1S/C50H46N4O10S2/c55-35-21-17-29(25-39(35)59)27-41-47(63)53(49(65-41)45-33-13-9-7-11-31(33)19-23-37(45)57)51-43(61)15-5-3-1-2-4-6-16-44(62)52-54-48(64)42(28-30-18-22-36(56)40(60)26-30)66-50(54)46-34-14-10-8-12-32(34)20-24-38(46)58/h7-14,17-28,49-50,55-60H,1-6,15-16H2,(H,51,61)(H,52,62)/b41-27+,42-28+
InChIKey
GZXGZBUETAFRIH-CTQPMARESA-N
Compound name
N,N'-bis[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(2-hydroxynaphthalen-1-yl)-4-oxo-1,3-thiazolidin-3-yl]decanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

926.26556 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.27284 286.9
[M+Na]+ 949.25478 300.8
[M-H]- 925.25828 289.9
[M+NH4]+ 944.29938 293.4
[M+K]+ 965.22872 292.5
[M+H-H2O]+ 909.26282 269.4
[M+HCOO]- 971.26376 293.7
[M+CH3COO]- 985.27941 296.0
[M+Na-2H]- 947.24023 301.6
[M]+ 926.26501 325.7
[M]- 926.26611 325.7
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.