PubChemLite - [(4as,6as,12s,12as,12bs)-4,4,6a,12b-tetramethyl-9,12-bis(2-methylpropanoyloxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 2-methylpropanoate (C33H48O7)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)O[C@H]1[C@@H]2[C@]3(CCCC([C@@H]3CC[C@@]2(OC4=CC(=C(C=C14)OC(=O)C(C)C)OC(=O)C(C)C)C)(C)C)C

InChI

InChI=1S/C33H48O7/c1-18(2)28(34)37-23-16-21-22(17-24(23)38-29(35)19(3)4)40-33(10)15-12-25-31(7,8)13-11-14-32(25,9)27(33)26(21)39-30(36)20(5)6/h16-20,25-27H,11-15H2,1-10H3/t25-,26+,27+,32-,33-/m0/s1

InChIKey

XXAFOFMICDJOLH-NZTNQRDRSA-N

Compound name

[(4aS,6aS,12S,12aS,12bS)-4,4,6a,12b-tetramethyl-9,10-bis(2-methylpropanoyloxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-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]+	557.34728	230.4
[M+Na]+	579.32922	232.0
[M-H]-	555.33272	233.5
[M+NH4]+	574.37382	241.9
[M+K]+	595.30316	233.2
[M+H-H2O]+	539.33726	223.8
[M+HCOO]-	601.33820	231.1
[M+CH3COO]-	615.35385	259.7
[M+Na-2H]-	577.31467	225.2
[M]+	556.33945	234.2
[M]-	556.34055	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.34728

230.4

[M+Na]+

579.32922

232.0

[M-H]-

555.33272

233.5

[M+NH4]+

574.37382

241.9

[M+K]+

595.30316

233.2

[M+H-H2O]+

539.33726

223.8

[M+HCOO]-

601.33820

231.1

[M+CH3COO]-

615.35385

259.7

[M+Na-2H]-

577.31467

225.2

[M]+

556.33945

234.2

[M]-

556.34055

234.2

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

[(4as,6as,12s,12as,12bs)-4,4,6a,12b-tetramethyl-9,12-bis(2-methylpropanoyloxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 2-methylpropanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe