PubChemLite - (13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-2-yl) acetate (C28H36O9)

Structural Information

Molecular Formula

SMILES

CC1=C2COC(=O)C2=C(C3=C1OC4(CC(C56C(OC(O5)(CCC6(C4C3)C)OC)(C)C)OC(=O)C)C)OC

InChI

InChI=1S/C28H36O9/c1-14-17-13-33-23(30)20(17)22(31-7)16-11-18-25(5)9-10-27(32-8)36-24(3,4)28(25,37-27)19(34-15(2)29)12-26(18,6)35-21(14)16/h18-19H,9-13H2,1-8H3

InChIKey

JVCNHGXAVMINTN-UHFFFAOYSA-N

Compound name

(13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-2-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]+	517.24324	207.1
[M+Na]+	539.22518	216.3
[M-H]-	515.22868	215.2
[M+NH4]+	534.26978	226.0
[M+K]+	555.19912	217.9
[M+H-H2O]+	499.23322	202.1
[M+HCOO]-	561.23416	209.3
[M+CH3COO]-	575.24981	215.9
[M+Na-2H]-	537.21063	211.2
[M]+	516.23541	217.5
[M]-	516.23651	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.24324

207.1

[M+Na]+

539.22518

216.3

[M-H]-

515.22868

215.2

[M+NH4]+

534.26978

226.0

[M+K]+

555.19912

217.9

[M+H-H2O]+

499.23322

202.1

[M+HCOO]-

561.23416

209.3

[M+CH3COO]-

575.24981

215.9

[M+Na-2H]-

537.21063

211.2

[M]+

516.23541

217.5

[M]-

516.23651

217.5

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

(13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-2-yl) acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe