PubChemLite - Physalolactone (C28H39ClO8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC(C5(C4(C(=O)C=CC5O)C)O)Cl)C)O)O)O)C

InChI

InChI=1S/C28H39ClO8/c1-14-12-21(37-22(32)15(14)2)25(5,33)27(35)11-10-26(34)17-13-18(29)28(36)20(31)7-6-19(30)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-18,20-21,31,33-36H,8-13H2,1-5H3

InChIKey

XCJUXWOCLLPHII-UHFFFAOYSA-N

Compound name

2-[1-(6-chloro-4,5,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl)-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one

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]+	539.24062	219.5
[M+Na]+	561.22256	227.1
[M-H]-	537.22606	221.7
[M+NH4]+	556.26716	236.1
[M+K]+	577.19650	223.3
[M+H-H2O]+	521.23060	217.5
[M+HCOO]-	583.23154	212.9
[M+CH3COO]-	597.24719	240.4
[M+Na-2H]-	559.20801	222.2
[M]+	538.23279	219.1
[M]-	538.23389	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.24062

219.5

[M+Na]+

561.22256

227.1

[M-H]-

537.22606

221.7

[M+NH4]+

556.26716

236.1

[M+K]+

577.19650

223.3

[M+H-H2O]+

521.23060

217.5

[M+HCOO]-

583.23154

212.9

[M+CH3COO]-

597.24719

240.4

[M+Na-2H]-

559.20801

222.2

[M]+

538.23279

219.1

[M]-

538.23389

219.1

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

Physalolactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe