PubChemLite - 104700-95-0 (C32H46O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H46O9/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/h15-16,19-22,27,35-36H,9-14H2,1-8H3,(H,39,40)

InChIKey

OEHYQHPDUCRLMW-UHFFFAOYSA-N

Compound name

6-(12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-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]+	575.32148	224.6
[M+Na]+	597.30342	228.1
[M-H]-	573.30692	223.8
[M+NH4]+	592.34802	239.0
[M+K]+	613.27736	226.8
[M+H-H2O]+	557.31146	224.3
[M+HCOO]-	619.31240	222.9
[M+CH3COO]-	633.32805	258.2
[M+Na-2H]-	595.28887	218.9
[M]+	574.31365	226.6
[M]-	574.31475	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.32148

224.6

[M+Na]+

597.30342

228.1

[M-H]-

573.30692

223.8

[M+NH4]+

592.34802

239.0

[M+K]+

613.27736

226.8

[M+H-H2O]+

557.31146

224.3

[M+HCOO]-

619.31240

222.9

[M+CH3COO]-

633.32805

258.2

[M+Na-2H]-

595.28887

218.9

[M]+

574.31365

226.6

[M]-

574.31475

226.6

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

104700-95-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe