(1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl) 2-methylpropanoate (C32H44O12)

Structural Information

Molecular Formula

SMILES

CC1CC2(C(C1OC(=O)C)C(C(=C)C(C(C(=O)C(C=CC(C2=O)C)(C)C)OC(=O)C(C)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C32H44O12/c1-15(2)30(39)43-27-26(42-21(8)35)18(5)25(41-20(7)34)23-24(40-19(6)33)17(4)14-32(23,44-22(9)36)28(37)16(3)12-13-31(10,11)29(27)38/h12-13,15-17,23-27H,5,14H2,1-4,6-11H3

InChIKey

NOFXXAHHOJWYAL-UHFFFAOYSA-N

Compound name

(1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl) 2-methylpropanoate

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]+	621.290536	218.0
[M+Na]+	643.272478	222.3
[M-H]-	619.275984	247.3
[M+NH4]+	638.317083	256.8
[M+K]+	659.246418	225.4
[M+H-H2O]+	603.280520	221.3
[M+HCOO]-	665.281461	251.7
[M+CH3COO]-	679.297111	263.5
[M+Na-2H]-	641.257926	208.6
[M]+	620.28271142	239.0
[M]-	620.28380858	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.290536

218.0

[M+Na]+

643.272478

222.3

[M-H]-

619.275984

247.3

[M+NH4]+

638.317083

256.8

[M+K]+

659.246418

225.4

[M+H-H2O]+

603.280520

221.3

[M+HCOO]-

665.281461

251.7

[M+CH3COO]-

679.297111

263.5

[M+Na-2H]-

641.257926

208.6

[M]+

620.28271142

239.0

[M]-

620.28380858

239.0

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

(1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl) 2-methylpropanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe