PubChemLite - Ssr 69071 (C27H32N4O7S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C2C(=CC(=C1)OC)S(=O)(=O)N(C2=O)COC3=CC(=O)N4C=CC=C(C4=N3)OCCN5CCCCC5

InChI

InChI=1S/C27H32N4O7S/c1-18(2)20-14-19(36-3)15-22-25(20)27(33)31(39(22,34)35)17-38-23-16-24(32)30-11-7-8-21(26(30)28-23)37-13-12-29-9-5-4-6-10-29/h7-8,11,14-16,18H,4-6,9-10,12-13,17H2,1-3H3

InChIKey

DRZXDZYWZSKFDL-UHFFFAOYSA-N

Compound name

6-methoxy-1,1-dioxo-2-[[4-oxo-9-(2-piperidin-1-ylethoxy)pyrido[1,2-a]pyrimidin-2-yl]oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one

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]+	557.20644	229.5
[M+Na]+	579.18838	236.4
[M-H]-	555.19188	235.1
[M+NH4]+	574.23298	234.0
[M+K]+	595.16232	231.9
[M+H-H2O]+	539.19642	218.5
[M+HCOO]-	601.19736	235.5
[M+CH3COO]-	615.21301	249.8
[M+Na-2H]-	577.17383	226.9
[M]+	556.19861	237.0
[M]-	556.19971	237.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.20644

229.5

[M+Na]+

579.18838

236.4

[M-H]-

555.19188

235.1

[M+NH4]+

574.23298

234.0

[M+K]+

595.16232

231.9

[M+H-H2O]+

539.19642

218.5

[M+HCOO]-

601.19736

235.5

[M+CH3COO]-

615.21301

249.8

[M+Na-2H]-

577.17383

226.9

[M]+

556.19861

237.0

[M]-

556.19971

237.0

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

Ssr 69071

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe