CID 135976522

Chembl1079778

Structural Information

Molecular Formula
C24H26N4O7S2
SMILES
CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C([C@H]4[C@H](C5CCC4CC5)N(C3=O)CC6=CC=CO6)O
InChI
InChI=1S/C24H26N4O7S2/c1-36(31,32)26-15-8-9-17-18(11-15)37(33,34)27-23(25-17)20-22(29)19-13-4-6-14(7-5-13)21(19)28(24(20)30)12-16-3-2-10-35-16/h2-3,8-11,13-14,19,21,26,29H,4-7,12H2,1H3,(H,25,27)/t13?,14?,19-,21+/m1/s1
InChIKey
PVFFZQNCVNKELP-NPWGZZIZSA-N
Compound name
N-[3-[(2S,7R)-3-(furan-2-ylmethyl)-6-hydroxy-4-oxo-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

546.12427 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.13155 208.1
[M+Na]+ 569.11349 211.7
[M-H]- 545.11699 206.5
[M+NH4]+ 564.15809 215.2
[M+K]+ 585.08743 209.4
[M+H-H2O]+ 529.12153 202.4
[M+HCOO]- 591.12247 201.0
[M+CH3COO]- 605.13812 211.6
[M+Na-2H]- 567.09894 218.3
[M]+ 546.12372 214.2
[M]- 546.12482 214.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.