PubChemLite - 85643-98-7 (C28H34O9)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1CC2C(OC3CC(=O)OC2(C3)C4C1(C56C(O5)C(=O)OC(C6(CC4)C)C7=COC=C7)C)(C)C

InChI

InChI=1S/C28H34O9/c1-14(29)33-19-11-18-24(2,3)35-16-10-20(30)36-27(18,12-16)17-6-8-25(4)21(15-7-9-32-13-15)34-23(31)22-28(25,37-22)26(17,19)5/h7,9,13,16-19,21-22H,6,8,10-12H2,1-5H3

InChIKey

MZPMDBUZYDUIEJ-UHFFFAOYSA-N

Compound name

[6-(furan-3-yl)-5,12,16,16-tetramethyl-8,20-dioxo-7,10,17,21-tetraoxahexacyclo[16.3.1.01,15.02,12.05,11.09,11]docosan-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	203.7
[M+Na]+	537.20952	211.6
[M-H]-	513.21302	214.6
[M+NH4]+	532.25412	213.7
[M+K]+	553.18346	217.9
[M+H-H2O]+	497.21756	196.6
[M+HCOO]-	559.21850	199.2
[M+CH3COO]-	573.23415	211.0
[M+Na-2H]-	535.19497	208.0
[M]+	514.21975	212.0
[M]-	514.22085	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.22758

203.7

[M+Na]+

537.20952

211.6

[M-H]-

513.21302

214.6

[M+NH4]+

532.25412

213.7

[M+K]+

553.18346

217.9

[M+H-H2O]+

497.21756

196.6

[M+HCOO]-

559.21850

199.2

[M+CH3COO]-

573.23415

211.0

[M+Na-2H]-

535.19497

208.0

[M]+

514.21975

212.0

[M]-

514.22085

212.0

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

85643-98-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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