CID 135976533

Chembl1081530

Structural Information

Molecular Formula
C24H30N4O6S2
SMILES
CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C([C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4N(C3=O)CC6CCCC6)O
InChI
InChI=1S/C24H30N4O6S2/c1-35(31,32)26-16-8-9-17-18(11-16)36(33,34)27-23(25-17)20-22(29)19-14-6-7-15(10-14)21(19)28(24(20)30)12-13-4-2-3-5-13/h8-9,11,13-15,19,21,26,29H,2-7,10,12H2,1H3,(H,25,27)/t14-,15+,19-,21+/m1/s1
InChIKey
UEEREJRFHDJTBM-HPTYEUTDSA-N
Compound name
N-[3-[(1S,2S,7R,8R)-3-(cyclopentylmethyl)-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-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

534.1607 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.16798 217.6
[M+Na]+ 557.14992 224.1
[M-H]- 533.15342 221.4
[M+NH4]+ 552.19452 229.3
[M+K]+ 573.12386 219.4
[M+H-H2O]+ 517.15796 216.1
[M+HCOO]- 579.15890 216.9
[M+CH3COO]- 593.17455 223.2
[M+Na-2H]- 555.13537 216.9
[M]+ 534.16015 220.2
[M]- 534.16125 220.2
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.