PubChemLite - [(4as,6as,12s,12as,12bs)-4,4,6a,12b-tetramethyl-9,12-di(propanoyloxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] propanoate (C30H42O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H42O7/c1-8-23(31)34-20-16-18-19(17-21(20)35-24(32)9-2)37-30(7)15-12-22-28(4,5)13-11-14-29(22,6)27(30)26(18)36-25(33)10-3/h16-17,22,26-27H,8-15H2,1-7H3/t22-,26+,27+,29-,30-/m0/s1

InChIKey

OOUMDGRGGIPWID-BSIRMCDLSA-N

Compound name

[(4aS,6aS,12S,12aS,12bS)-4,4,6a,12b-tetramethyl-9,10-di(propanoyloxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-yl] propanoate

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]+	515.30028	221.7
[M+Na]+	537.28222	225.5
[M-H]-	513.28572	225.7
[M+NH4]+	532.32682	235.3
[M+K]+	553.25616	225.1
[M+H-H2O]+	497.29026	213.8
[M+HCOO]-	559.29120	226.5
[M+CH3COO]-	573.30685	248.5
[M+Na-2H]-	535.26767	220.7
[M]+	514.29245	226.3
[M]-	514.29355	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.30028

221.7

[M+Na]+

537.28222

225.5

[M-H]-

513.28572

225.7

[M+NH4]+

532.32682

235.3

[M+K]+

553.25616

225.1

[M+H-H2O]+

497.29026

213.8

[M+HCOO]-

559.29120

226.5

[M+CH3COO]-

573.30685

248.5

[M+Na-2H]-

535.26767

220.7

[M]+

514.29245

226.3

[M]-

514.29355

226.3

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-di(propanoyloxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] propanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe