CID 6477583

Nsc697194

Structural Information

Molecular Formula
C54H54N4O10S2
SMILES
COC1=C(C=C(C=C1)/C=C/2\SC(N(C2=O)NC(=O)CCCCCCCCC(=O)NN3C(=O)/C(=C/C4=CC(=C(C=C4)OC)OC)/SC3C5=C(C=CC6=CC=CC=C56)O)C7=C(C=CC8=CC=CC=C78)O)OC
InChI
InChI=1S/C54H54N4O10S2/c1-65-41-27-21-33(29-43(41)67-3)31-45-51(63)57(53(69-45)49-37-17-13-11-15-35(37)23-25-39(49)59)55-47(61)19-9-7-5-6-8-10-20-48(62)56-58-52(64)46(32-34-22-28-42(66-2)44(30-34)68-4)70-54(58)50-38-18-14-12-16-36(38)24-26-40(50)60/h11-18,21-32,53-54,59-60H,5-10,19-20H2,1-4H3,(H,55,61)(H,56,62)/b45-31-,46-32-
InChIKey
FMSYHHMHOOPZRR-WBZWBUCJSA-N
Compound name
N,N'-bis[(5Z)-5-[(3,4-dimethoxyphenyl)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

982.3281 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 983.33538 296.8
[M+Na]+ 1005.3173 311.1
[M-H]- 981.32082 300.4
[M+NH4]+ 1000.3619 303.4
[M+K]+ 1021.2913 299.9
[M+H-H2O]+ 965.32536 279.5
[M+HCOO]- 1027.3263 303.6
[M+CH3COO]- 1041.3420 305.7
[M+Na-2H]- 1003.3028 311.7
[M]+ 982.32755 336.1
[M]- 982.32865 336.1
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.