PubChemLite - Schembl49186 (C27H30N4O7S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)CN2[C@@H]3[C@@H](C4CCC3CC4)C(=C(C2=O)C5=NS(=O)(=O)C6=C(N5)C=CC(=C6)NS(=O)(=O)C)O

InChI

InChI=1S/C27H30N4O7S2/c1-38-19-5-3-4-15(12-19)14-31-24-17-8-6-16(7-9-17)22(24)25(32)23(27(31)33)26-28-20-11-10-18(29-39(2,34)35)13-21(20)40(36,37)30-26/h3-5,10-13,16-17,22,24,29,32H,6-9,14H2,1-2H3,(H,28,30)/t16?,17?,22-,24+/m1/s1

InChIKey

RIKVJIIULMMMKZ-UGSPWLTQSA-N

Compound name

N-[3-[(2S,7R)-6-hydroxy-3-[(3-methoxyphenyl)methyl]-4-oxo-3-azatricyclo[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]+	587.16288	219.9
[M+Na]+	609.14482	221.5
[M-H]-	585.14832	216.2
[M+NH4]+	604.18942	224.2
[M+K]+	625.11876	218.0
[M+H-H2O]+	569.15286	211.1
[M+HCOO]-	631.15380	210.8
[M+CH3COO]-	645.16945	221.2
[M+Na-2H]-	607.13027	231.4
[M]+	586.15505	225.1
[M]-	586.15615	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.16288

219.9

[M+Na]+

609.14482

221.5

[M-H]-

585.14832

216.2

[M+NH4]+

604.18942

224.2

[M+K]+

625.11876

218.0

[M+H-H2O]+

569.15286

211.1

[M+HCOO]-

631.15380

210.8

[M+CH3COO]-

645.16945

221.2

[M+Na-2H]-

607.13027

231.4

[M]+

586.15505

225.1

[M]-

586.15615

225.1

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

Schembl49186

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe