PubChemLite - T-1095 (C26H28O11)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)OC)O)O)O)C(=O)CCC3=CC4=C(C=C3)OC=C4)O

InChI

InChI=1S/C26H28O11/c1-13-9-17(28)21(16(27)5-3-14-4-6-18-15(11-14)7-8-34-18)19(10-13)36-25-24(31)23(30)22(29)20(37-25)12-35-26(32)33-2/h4,6-11,20,22-25,28-31H,3,5,12H2,1-2H3/t20-,22-,23+,24-,25-/m1/s1

InChIKey

BXNCIERBDJYIQT-PRDVQWLOSA-N

Compound name

[(2R,3S,4S,5R,6S)-6-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate

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]+	517.17043	217.4
[M+Na]+	539.15237	221.8
[M-H]-	515.15587	224.8
[M+NH4]+	534.19697	220.5
[M+K]+	555.12631	223.1
[M+H-H2O]+	499.16041	209.1
[M+HCOO]-	561.16135	228.4
[M+CH3COO]-	575.17700	238.6
[M+Na-2H]-	537.13782	213.8
[M]+	516.16260	225.0
[M]-	516.16370	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.17043

217.4

[M+Na]+

539.15237

221.8

[M-H]-

515.15587

224.8

[M+NH4]+

534.19697

220.5

[M+K]+

555.12631

223.1

[M+H-H2O]+

499.16041

209.1

[M+HCOO]-

561.16135

228.4

[M+CH3COO]-

575.17700

238.6

[M+Na-2H]-

537.13782

213.8

[M]+

516.16260

225.0

[M]-

516.16370

225.0

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

T-1095

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe