CID 135976536

Chembl1079909

Structural Information

Molecular Formula
C23H30N4O6S2
SMILES
CC(C)CCN1[C@H]2[C@H]3CC[C@H](C3)[C@H]2C(=C(C1=O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)NS(=O)(=O)C)O
InChI
InChI=1S/C23H30N4O6S2/c1-12(2)8-9-27-20-14-5-4-13(10-14)18(20)21(28)19(23(27)29)22-24-16-7-6-15(25-34(3,30)31)11-17(16)35(32,33)26-22/h6-7,11-14,18,20,25,28H,4-5,8-10H2,1-3H3,(H,24,26)/t13-,14+,18-,20+/m1/s1
InChIKey
AXQWSKSKNKFXCX-MKKLKVPQSA-N
Compound name
N-[3-[(1S,2S,7R,8R)-6-hydroxy-3-(3-methylbutyl)-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

11
Patents

522.1607 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.16798 216.1
[M+Na]+ 545.14992 222.6
[M-H]- 521.15342 216.2
[M+NH4]+ 540.19452 226.4
[M+K]+ 561.12386 217.5
[M+H-H2O]+ 505.15796 213.4
[M+HCOO]- 567.15890 214.3
[M+CH3COO]- 581.17455 241.5
[M+Na-2H]- 543.13537 217.3
[M]+ 522.16015 221.0
[M]- 522.16125 221.0
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.