CID 138395808

Dtxsid00888143

Structural Information

Molecular Formula
C26H21ClN2O6S
SMILES
CCOS(=O)(=O)C1=C(C=CC(=C1)Cl)NC2=C3CC4=CC=CC=C4C5=C(C(=O)NC(=C35)C(=C2)C)C(=O)O
InChI
InChI=1S/C26H21ClN2O6S/c1-3-35-36(33,34)20-12-15(27)8-9-18(20)28-19-10-13(2)24-22-17(19)11-14-6-4-5-7-16(14)21(22)23(26(31)32)25(30)29-24/h4-10,12,28H,3,11H2,1-2H3,(H,29,30)(H,31,32)
InChIKey
BTHZVMYDMOWMJV-UHFFFAOYSA-N
Compound name
10-(4-chloro-2-ethoxysulfonylanilino)-12-methyl-15-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.0809 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.08818 218.2
[M+Na]+ 547.07012 226.6
[M-H]- 523.07362 222.8
[M+NH4]+ 542.11472 225.4
[M+K]+ 563.04406 220.6
[M+H-H2O]+ 507.07816 210.1
[M+HCOO]- 569.07910 222.0
[M+CH3COO]- 583.09475 224.8
[M+Na-2H]- 545.05557 222.9
[M]+ 524.08035 226.8
[M]- 524.08145 226.8
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.