PubChemLite - (18-acetyloxy-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 (C30H38O11)

Structural Information

Molecular Formula

SMILES

CC1=C2COC(=O)C2=C(C3=C1OC4(CC(C56C(OC(O5)(CC(C6(C4C3)C)OC(=O)C)OC)(C)C)OC(=O)C)C)OC

InChI

InChI=1S/C30H38O11/c1-14-18-13-36-25(33)22(18)24(34-8)17-10-19-27(6,39-23(14)17)11-21(38-16(3)32)30-26(4,5)40-29(35-9,41-30)12-20(28(19,30)7)37-15(2)31/h19-21H,10-13H2,1-9H3

InChIKey

CSYWTGORJHMPOT-UHFFFAOYSA-N

Compound name

(18-acetyloxy-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]+	575.24868	216.5
[M+Na]+	597.23062	224.7
[M-H]-	573.23412	224.2
[M+NH4]+	592.27522	232.9
[M+K]+	613.20456	228.1
[M+H-H2O]+	557.23866	212.9
[M+HCOO]-	619.23960	217.2
[M+CH3COO]-	633.25525	259.5
[M+Na-2H]-	595.21607	220.3
[M]+	574.24085	229.6
[M]-	574.24195	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.24868

216.5

[M+Na]+

597.23062

224.7

[M-H]-

573.23412

224.2

[M+NH4]+

592.27522

232.9

[M+K]+

613.20456

228.1

[M+H-H2O]+

557.23866

212.9

[M+HCOO]-

619.23960

217.2

[M+CH3COO]-

633.25525

259.5

[M+Na-2H]-

595.21607

220.3

[M]+

574.24085

229.6

[M]-

574.24195

229.6

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

(18-acetyloxy-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