PubChemLite - 12-acetoxy-3,7,11,15,23-pentaoxolanost-8-en-26-oic acid (C32H42O9)

Structural Information

Molecular Formula

SMILES

CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)OC(=O)C)C)C

InChI

InChI=1S/C32H42O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21,27H,9-14H2,1-8H3,(H,39,40)

InChIKey

BWCNWXLKMWWVBT-UHFFFAOYSA-N

Compound name

6-(12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid

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]+	571.29018	217.7
[M+Na]+	593.27212	222.4
[M-H]-	569.27562	219.5
[M+NH4]+	588.31672	233.3
[M+K]+	609.24606	221.1
[M+H-H2O]+	553.28016	216.7
[M+HCOO]-	615.28110	219.4
[M+CH3COO]-	629.29675	260.5
[M+Na-2H]-	591.25757	213.0
[M]+	570.28235	221.6
[M]-	570.28345	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.29018

217.7

[M+Na]+

593.27212

222.4

[M-H]-

569.27562

219.5

[M+NH4]+

588.31672

233.3

[M+K]+

609.24606

221.1

[M+H-H2O]+

553.28016

216.7

[M+HCOO]-

615.28110

219.4

[M+CH3COO]-

629.29675

260.5

[M+Na-2H]-

591.25757

213.0

[M]+

570.28235

221.6

[M]-

570.28345

221.6

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

12-acetoxy-3,7,11,15,23-pentaoxolanost-8-en-26-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe