CID 135976543

Schembl49167

Structural Information

Molecular Formula
C26H27FN4O6S2
SMILES
CC1=C(C=CC(=C1)CN2[C@H]3[C@H]4CC[C@H](C4)[C@H]3C(=C(C2=O)C5=NS(=O)(=O)C6=C(N5)C=CC(=C6)NS(=O)(=O)C)O)F
InChI
InChI=1S/C26H27FN4O6S2/c1-13-9-14(3-7-18(13)27)12-31-23-16-5-4-15(10-16)21(23)24(32)22(26(31)33)25-28-19-8-6-17(29-38(2,34)35)11-20(19)39(36,37)30-25/h3,6-9,11,15-16,21,23,29,32H,4-5,10,12H2,1-2H3,(H,28,30)/t15-,16+,21-,23+/m1/s1
InChIKey
KSLLJELXHJQTBA-JMJIWTKESA-N
Compound name
N-[3-[(1S,2S,7R,8R)-3-[(4-fluoro-3-methylphenyl)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

15
Patents

574.1356 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.14288 227.2
[M+Na]+ 597.12482 235.7
[M-H]- 573.12832 230.0
[M+NH4]+ 592.16942 235.5
[M+K]+ 613.09876 229.2
[M+H-H2O]+ 557.13286 222.4
[M+HCOO]- 619.13380 226.0
[M+CH3COO]- 633.14945 232.2
[M+Na-2H]- 595.11027 228.3
[M]+ 574.13505 231.4
[M]- 574.13615 231.4
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

patents stripe