PubChemLite - Schembl4869646 (C25H26FN5O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C([C@@H]4C5CCC(N4N(C3=O)CC6=CC=C(C=C6)F)CC5)O

InChI

InChI=1S/C25H26FN5O6S2/c1-38(34,35)28-17-8-11-19-20(12-17)39(36,37)29-24(27-19)21-23(32)22-15-4-9-18(10-5-15)31(22)30(25(21)33)13-14-2-6-16(26)7-3-14/h2-3,6-8,11-12,15,18,22,28,32H,4-5,9-10,13H2,1H3,(H,27,29)/t15?,18?,22-/m0/s1

InChIKey

PEYNXRYAHZEXEG-URWDPPFZSA-N

Compound name

N-[3-[(7S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2,3-diazatricyclo[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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	576.13814	217.7
[M+Na]+	598.12008	221.0
[M-H]-	574.12358	212.1
[M+NH4]+	593.16468	221.4
[M+K]+	614.09402	215.9
[M+H-H2O]+	558.12812	208.1
[M+HCOO]-	620.12906	207.2
[M+CH3COO]-	634.14471	218.8
[M+Na-2H]-	596.10553	228.5
[M]+	575.13031	220.7
[M]-	575.13141	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.13814

217.7

[M+Na]+

598.12008

221.0

[M-H]-

574.12358

212.1

[M+NH4]+

593.16468

221.4

[M+K]+

614.09402

215.9

[M+H-H2O]+

558.12812

208.1

[M+HCOO]-

620.12906

207.2

[M+CH3COO]-

634.14471

218.8

[M+Na-2H]-

596.10553

228.5

[M]+

575.13031

220.7

[M]-

575.13141

220.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl4869646

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe