CID 369455

Nsc641225

Structural Information

Molecular Formula
C30H20N2O5S
SMILES
CC1=CC2=C(C=C1)N=C(S2)NC(=O)C(=O)C(C3C4=CC=CC=C4C(=O)O3)C(=O)C5=CC6=CC=CC=C6C=C5
InChI
InChI=1S/C30H20N2O5S/c1-16-10-13-22-23(14-16)38-30(31-22)32-28(35)26(34)24(27-20-8-4-5-9-21(20)29(36)37-27)25(33)19-12-11-17-6-2-3-7-18(17)15-19/h2-15,24,27H,1H3,(H,31,32,35)
InChIKey
GWGHYOBSEXVFNQ-UHFFFAOYSA-N
Compound name
N-(6-methyl-1,3-benzothiazol-2-yl)-4-naphthalen-2-yl-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.1093 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.11658 222.5
[M+Na]+ 543.09852 229.1
[M-H]- 519.10202 234.9
[M+NH4]+ 538.14312 231.5
[M+K]+ 559.07246 225.5
[M+H-H2O]+ 503.10656 215.3
[M+HCOO]- 565.10750 234.9
[M+CH3COO]- 579.12315 230.4
[M+Na-2H]- 541.08397 220.4
[M]+ 520.10875 229.2
[M]- 520.10985 229.2
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.