CID 2830468

Rcl l336998

Structural Information

Molecular Formula
C24H20N4O6S4
SMILES
C1=CC(=CC(=C1)O)NC(=O)CCN2C(=O)/C(=C\3/C(=O)N(C(=S)S3)CCC(=O)NC4=CC(=CC=C4)O)/SC2=S
InChI
InChI=1S/C24H20N4O6S4/c29-15-5-1-3-13(11-15)25-17(31)7-9-27-21(33)19(37-23(27)35)20-22(34)28(24(36)38-20)10-8-18(32)26-14-4-2-6-16(30)12-14/h1-6,11-12,29-30H,7-10H2,(H,25,31)(H,26,32)/b20-19+
InChIKey
JQSUWXZYYRXNHD-FMQUCBEESA-N
Compound name
3-[(5E)-5-[3-[3-(3-hydroxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-hydroxyphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.02655 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.03383 229.8
[M+Na]+ 611.01577 233.7
[M-H]- 587.01927 233.8
[M+NH4]+ 606.06037 232.3
[M+K]+ 626.98971 222.2
[M+H-H2O]+ 571.02381 225.6
[M+HCOO]- 633.02475 225.5
[M+CH3COO]- 647.04040 248.4
[M+Na-2H]- 609.00122 225.9
[M]+ 588.02600 227.1
[M]- 588.02710 227.1
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.