PubChemLite - 85643-97-6 (C28H32O8)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1CC2C(C/C=C\C(=O)OC2(C)C)C3=CCC4(C(OC(=O)C5C4(C13C)O5)C6=COC=C6)C

InChI

InChI=1S/C28H32O8/c1-15(29)33-20-13-19-17(7-6-8-21(30)35-25(19,2)3)18-9-11-26(4)22(16-10-12-32-14-16)34-24(31)23-28(26,36-23)27(18,20)5/h6,8-10,12,14,17,19-20,22-23H,7,11,13H2,1-5H3/b8-6-

InChIKey

VIZDPIMTQWFZEF-VURMDHGXSA-N

Compound name

[(4Z)-18-(furan-3-yl)-8,8,12,19-tetramethyl-6,16-dioxo-7,14,17-trioxapentacyclo[10.9.0.02,9.013,15.013,19]henicosa-1(21),4-dien-11-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]+	497.21700	213.9
[M+Na]+	519.19894	219.1
[M-H]-	495.20244	219.0
[M+NH4]+	514.24354	217.9
[M+K]+	535.17288	220.8
[M+H-H2O]+	479.20698	209.4
[M+HCOO]-	541.20792	214.0
[M+CH3COO]-	555.22357	215.0
[M+Na-2H]-	517.18439	209.6
[M]+	496.20917	216.8
[M]-	496.21027	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.21700

213.9

[M+Na]+

519.19894

219.1

[M-H]-

495.20244

219.0

[M+NH4]+

514.24354

217.9

[M+K]+

535.17288

220.8

[M+H-H2O]+

479.20698

209.4

[M+HCOO]-

541.20792

214.0

[M+CH3COO]-

555.22357

215.0

[M+Na-2H]-

517.18439

209.6

[M]+

496.20917

216.8

[M]-

496.21027

216.8

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

85643-97-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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