35796-71-5 (C26H30O8)

Structural Information

Molecular Formula

SMILES

CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)C(CC4(C35C(O5)C(=O)OC4C6=COC=C6)C)O)C)C

InChI

InChI=1S/C26H30O8/c1-22(2)15-10-16(28)25(5)18(23(15,3)8-6-17(29)33-22)14(27)11-24(4)19(13-7-9-31-12-13)32-21(30)20-26(24,25)34-20/h6-9,12,14-15,18-20,27H,10-11H2,1-5H3

InChIKey

OZGKITZRRFNYRV-UHFFFAOYSA-N

Compound name

7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione

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]+	471.201336	194.1
[M+Na]+	493.183278	203.8
[M-H]-	469.186784	206.1
[M+NH4]+	488.227883	205.5
[M+K]+	509.157218	207.8
[M+H-H2O]+	453.191320	189.6
[M+HCOO]-	515.192261	195.9
[M+CH3COO]-	529.207911	202.9
[M+Na-2H]-	491.168726	199.0
[M]+	470.19351142	199.8
[M]-	470.19460858	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.201336

194.1

[M+Na]+

493.183278

203.8

[M-H]-

469.186784

206.1

[M+NH4]+

488.227883

205.5

[M+K]+

509.157218

207.8

[M+H-H2O]+

453.191320

189.6

[M+HCOO]-

515.192261

195.9

[M+CH3COO]-

529.207911

202.9

[M+Na-2H]-

491.168726

199.0

[M]+

470.19351142

199.8

[M]-

470.19460858

199.8

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

35796-71-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe