PubChemLite - Chembl4594001 (C27H32O8)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)OC1=C2C(=CC3=C1OCO3)C[C@@H]([C@@](CC4=CC(=C(C(=C42)OC)OC)OC)(C)O)C

InChI

InChI=1S/C27H32O8/c1-8-14(2)26(28)35-25-20-16(10-19-23(25)34-13-33-19)9-15(3)27(4,29)12-17-11-18(30-5)22(31-6)24(32-7)21(17)20/h8,10-11,15,29H,9,12-13H2,1-7H3/b14-8-/t15-,27-/m0/s1

InChIKey

NHFKISKRZVBDOB-VFYIEJPZSA-N

Compound name

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

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]+	485.21700	211.7
[M+Na]+	507.19894	216.4
[M-H]-	483.20244	214.3
[M+NH4]+	502.24354	216.6
[M+K]+	523.17288	216.6
[M+H-H2O]+	467.20698	207.0
[M+HCOO]-	529.20792	215.5
[M+CH3COO]-	543.22357	247.6
[M+Na-2H]-	505.18439	206.0
[M]+	484.20917	215.2
[M]-	484.21027	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.21700

211.7

[M+Na]+

507.19894

216.4

[M-H]-

483.20244

214.3

[M+NH4]+

502.24354

216.6

[M+K]+

523.17288

216.6

[M+H-H2O]+

467.20698

207.0

[M+HCOO]-

529.20792

215.5

[M+CH3COO]-

543.22357

247.6

[M+Na-2H]-

505.18439

206.0

[M]+

484.20917

215.2

[M]-

484.21027

215.2

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

Chembl4594001

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe