CID 9571370

Nsc649566

Structural Information

Molecular Formula
C31H27N3O6S
SMILES
CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)/C(=N\O)/CC(=O)CC(C3=CC=CC=C3)C4=C(C5=CC=CC=C5CC4=O)O
InChI
InChI=1S/C31H27N3O6S/c1-2-40-21-12-13-24-27(17-21)41-31(32-24)33-30(38)25(34-39)16-20(35)15-23(18-8-4-3-5-9-18)28-26(36)14-19-10-6-7-11-22(19)29(28)37/h3-13,17,23,37,39H,2,14-16H2,1H3,(H,32,33,38)/b34-25-
InChIKey
LKCZJXYPGIUBTK-NQUVTRGKSA-N
Compound name
(2Z)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-hydroxyimino-6-(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-4-oxo-6-phenylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.16205 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.16933 231.5
[M+Na]+ 592.15127 234.0
[M-H]- 568.15477 239.5
[M+NH4]+ 587.19587 235.5
[M+K]+ 608.12521 229.6
[M+H-H2O]+ 552.15931 221.7
[M+HCOO]- 614.16025 243.1
[M+CH3COO]- 628.17590 255.8
[M+Na-2H]- 590.13672 230.5
[M]+ 569.16150 236.7
[M]- 569.16260 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.