CID 373473

Nsc649828

Structural Information

Molecular Formula
C29H26N2O7S
SMILES
CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)C(=O)C3C(=O)C(C(=O)CC3(C)C)CC4C(=O)C5=CC=CC=C5C4=O
InChI
InChI=1S/C29H26N2O7S/c1-4-38-14-9-10-19-21(11-14)39-28(30-19)31-27(37)26(36)22-25(35)17(20(32)13-29(22,2)3)12-18-23(33)15-7-5-6-8-16(15)24(18)34/h5-11,17-18,22H,4,12-13H2,1-3H3,(H,30,31,37)
InChIKey
OYGYPFGJGQWDBF-UHFFFAOYSA-N
Compound name
2-[5-[(1,3-dioxoinden-2-yl)methyl]-2,2-dimethyl-4,6-dioxocyclohexyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-oxoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.14606 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.15334 227.5
[M+Na]+ 569.13528 234.7
[M-H]- 545.13878 238.1
[M+NH4]+ 564.17988 238.5
[M+K]+ 585.10922 230.5
[M+H-H2O]+ 529.14332 221.1
[M+HCOO]- 591.14426 239.4
[M+CH3COO]- 605.15991 252.6
[M+Na-2H]- 567.12073 222.6
[M]+ 546.14551 235.2
[M]- 546.14661 235.2
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.