CID 135976555

Chembl1076344

Structural Information

Molecular Formula
C25H25FN4O6S2
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)CC6=CC=CC=C6F)O
InChI
InChI=1S/C25H25FN4O6S2/c1-37(33,34)28-16-8-9-18-19(11-16)38(35,36)29-24(27-18)21-23(31)20-13-6-7-14(10-13)22(20)30(25(21)32)12-15-4-2-3-5-17(15)26/h2-5,8-9,11,13-14,20,22,28,31H,6-7,10,12H2,1H3,(H,27,29)/t13-,14+,20-,22+/m1/s1
InChIKey
PHCMHFWVDCKJFZ-NUGMEJGNSA-N
Compound name
N-[3-[(1S,2S,7R,8R)-3-[(2-fluorophenyl)methyl]-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

560.11993 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.12721 222.5
[M+Na]+ 583.10915 230.8
[M-H]- 559.11265 225.2
[M+NH4]+ 578.15375 231.1
[M+K]+ 599.08309 224.4
[M+H-H2O]+ 543.11719 217.6
[M+HCOO]- 605.11813 221.8
[M+CH3COO]- 619.13378 227.7
[M+Na-2H]- 581.09460 224.5
[M]+ 560.11938 226.0
[M]- 560.12048 226.0
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.