PubChemLite - Tak-778 (C24H28NO7PS)

Structural Information

Molecular Formula

SMILES

CCOP(=O)(CC1=CC=C(C=C1)NC(=O)[C@H]2CC3=CC4=C(C=C3C(=O)[C@@H](S2)C)OCO4)OCC

InChI

InChI=1S/C24H28NO7PS/c1-4-31-33(28,32-5-2)13-16-6-8-18(9-7-16)25-24(27)22-11-17-10-20-21(30-14-29-20)12-19(17)23(26)15(3)34-22/h6-10,12,15,22H,4-5,11,13-14H2,1-3H3,(H,25,27)/t15-,22+/m0/s1

InChIKey

WXACSCNLLDFZHE-OYHNWAKOSA-N

Compound name

(6R,8S)-N-[4-(diethoxyphosphorylmethyl)phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide

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]+	506.13970	217.8
[M+Na]+	528.12164	220.0
[M-H]-	504.12514	226.3
[M+NH4]+	523.16624	225.3
[M+K]+	544.09558	224.6
[M+H-H2O]+	488.12968	209.8
[M+HCOO]-	550.13062	233.0
[M+CH3COO]-	564.14627	241.6
[M+Na-2H]-	526.10709	215.5
[M]+	505.13187	222.3
[M]-	505.13297	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.13970

217.8

[M+Na]+

528.12164

220.0

[M-H]-

504.12514

226.3

[M+NH4]+

523.16624

225.3

[M+K]+

544.09558

224.6

[M+H-H2O]+

488.12968

209.8

[M+HCOO]-

550.13062

233.0

[M+CH3COO]-

564.14627

241.6

[M+Na-2H]-

526.10709

215.5

[M]+

505.13187

222.3

[M]-

505.13297

222.3

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

Tak-778

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe