Schembl29574101 (C26H32O8)

Structural Information

Molecular Formula

SMILES

CC1(C2CC(=O)C3(C(C2(C(CC(=O)O1)O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C

InChI

InChI=1S/C26H32O8/c1-22(2)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)33-22)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)34-20/h7,9,12,14-16,19-20,27H,6,8,10-11H2,1-5H3

InChIKey

HWAJASVMTDEFJN-UHFFFAOYSA-N

Compound name

7-(furan-3-yl)-13-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-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]+	473.21700	194.4
[M+Na]+	495.19894	203.3
[M-H]-	471.20244	205.9
[M+NH4]+	490.24354	205.7
[M+K]+	511.17288	207.1
[M+H-H2O]+	455.20698	190.0
[M+HCOO]-	517.20792	194.9
[M+CH3COO]-	531.22357	202.8
[M+Na-2H]-	493.18439	198.6
[M]+	472.20917	198.9
[M]-	472.21027	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.21700

194.4

[M+Na]+

495.19894

203.3

[M-H]-

471.20244

205.9

[M+NH4]+

490.24354

205.7

[M+K]+

511.17288

207.1

[M+H-H2O]+

455.20698

190.0

[M+HCOO]-

517.20792

194.9

[M+CH3COO]-

531.22357

202.8

[M+Na-2H]-

493.18439

198.6

[M]+

472.20917

198.9

[M]-

472.21027

198.9

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

Schembl29574101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe