PubChemLite - Nomilin (C28H34O9)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C

InChI

InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3

InChIKey

KPDOJFFZKAUIOE-UHFFFAOYSA-N

Compound name

[7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate

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]+	515.22758	202.2
[M+Na]+	537.20952	210.3
[M-H]-	513.21302	214.3
[M+NH4]+	532.25412	212.3
[M+K]+	553.18346	215.3
[M+H-H2O]+	497.21756	198.1
[M+HCOO]-	559.21850	202.6
[M+CH3COO]-	573.23415	210.1
[M+Na-2H]-	535.19497	205.6
[M]+	514.21975	208.7
[M]-	514.22085	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.22758

202.2

[M+Na]+

537.20952

210.3

[M-H]-

513.21302

214.3

[M+NH4]+

532.25412

212.3

[M+K]+

553.18346

215.3

[M+H-H2O]+

497.21756

198.1

[M+HCOO]-

559.21850

202.6

[M+CH3COO]-

573.23415

210.1

[M+Na-2H]-

535.19497

205.6

[M]+

514.21975

208.7

[M]-

514.22085

208.7

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

Nomilin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe