PubChemLite - Nsc648207 (C26H28O10S)

Structural Information

Molecular Formula

SMILES

CC1(OCCS1)C2=CC3=C(C=C2C4=C(C(=C(C=C4C=C(C(=O)OC)C(=O)OC)OC)OC)OC)OCO3

InChI

InChI=1S/C26H28O10S/c1-26(36-7-8-37-26)17-12-19-18(34-13-35-19)11-15(17)21-14(9-16(24(27)32-5)25(28)33-6)10-20(29-2)22(30-3)23(21)31-4/h9-12H,7-8,13H2,1-6H3

InChIKey

IEWNSBIWRVXBKO-UHFFFAOYSA-N

Compound name

dimethyl 2-[[3,4,5-trimethoxy-2-[6-(2-methyl-1,3-oxathiolan-2-yl)-1,3-benzodioxol-5-yl]phenyl]methylidene]propanedioate

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]+	533.14758	222.1
[M+Na]+	555.12952	227.5
[M-H]-	531.13302	235.0
[M+NH4]+	550.17412	230.5
[M+K]+	571.10346	231.0
[M+H-H2O]+	515.13756	218.3
[M+HCOO]-	577.13850	232.9
[M+CH3COO]-	591.15415	243.5
[M+Na-2H]-	553.11497	218.7
[M]+	532.13975	236.3
[M]-	532.14085	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.14758

222.1

[M+Na]+

555.12952

227.5

[M-H]-

531.13302

235.0

[M+NH4]+

550.17412

230.5

[M+K]+

571.10346

231.0

[M+H-H2O]+

515.13756

218.3

[M+HCOO]-

577.13850

232.9

[M+CH3COO]-

591.15415

243.5

[M+Na-2H]-

553.11497

218.7

[M]+

532.13975

236.3

[M]-

532.14085

236.3

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

Nsc648207

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe