PubChemLite - Schembl49133 (C26H28N4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C([C@H]4[C@H](C5CCC4CC5)N(C3=O)CC6=CC=CC=C6)O

InChI

InChI=1S/C26H28N4O6S2/c1-37(33,34)28-18-11-12-19-20(13-18)38(35,36)29-25(27-19)22-24(31)21-16-7-9-17(10-8-16)23(21)30(26(22)32)14-15-5-3-2-4-6-15/h2-6,11-13,16-17,21,23,28,31H,7-10,14H2,1H3,(H,27,29)/t16?,17?,21-,23+/m1/s1

InChIKey

QWZBWNVJMCEMGE-YBWWRTOPSA-N

Compound name

N-[3-[(2S,7R)-3-benzyl-6-hydroxy-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]+	557.15228	212.8
[M+Na]+	579.13422	215.0
[M-H]-	555.13772	209.2
[M+NH4]+	574.17882	218.4
[M+K]+	595.10816	210.4
[M+H-H2O]+	539.14226	204.1
[M+HCOO]-	601.14320	204.2
[M+CH3COO]-	615.15885	214.6
[M+Na-2H]-	577.11967	224.5
[M]+	556.14445	216.1
[M]-	556.14555	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.15228

212.8

[M+Na]+

579.13422

215.0

[M-H]-

555.13772

209.2

[M+NH4]+

574.17882

218.4

[M+K]+

595.10816

210.4

[M+H-H2O]+

539.14226

204.1

[M+HCOO]-

601.14320

204.2

[M+CH3COO]-

615.15885

214.6

[M+Na-2H]-

577.11967

224.5

[M]+

556.14445

216.1

[M]-

556.14555

216.1

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

Schembl49133

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe