PubChemLite - Chembl2385093 (C26H32O8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)OC(=O)C(C)C)OCO4)OC)OC)OC)O

InChI

InChI=1S/C26H32O8/c1-12(2)26(28)34-21-14(4)13(3)8-15-9-17(27)22(29-5)24(30-6)19(15)20-16(21)10-18-23(25(20)31-7)33-11-32-18/h9-10,12-14,21,27H,8,11H2,1-7H3/t13-,14-,21-/m1/s1

InChIKey

IXJHNPVJQUADCS-ZMOMAAQPSA-N

Compound name

[(9R,10R,11R)-5-hydroxy-3,4,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylpropanoate

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]+	473.21700	206.0
[M+Na]+	495.19894	210.6
[M-H]-	471.20244	208.8
[M+NH4]+	490.24354	210.4
[M+K]+	511.17288	211.2
[M+H-H2O]+	455.20698	201.4
[M+HCOO]-	517.20792	210.0
[M+CH3COO]-	531.22357	247.7
[M+Na-2H]-	493.18439	200.2
[M]+	472.20917	209.8
[M]-	472.21027	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.21700

206.0

[M+Na]+

495.19894

210.6

[M-H]-

471.20244

208.8

[M+NH4]+

490.24354

210.4

[M+K]+

511.17288

211.2

[M+H-H2O]+

455.20698

201.4

[M+HCOO]-

517.20792

210.0

[M+CH3COO]-

531.22357

247.7

[M+Na-2H]-

493.18439

200.2

[M]+

472.20917

209.8

[M]-

472.21027

209.8

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

Chembl2385093

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe