PubChemLite - 23-hydroxyphysalolactone (C28H39ClO9)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1O)C(C)(C2(CCC3(C2(CCC4C3CC(C5(C4(C(=O)C=CC5O)C)O)Cl)C)O)O)O)C

InChI

InChI=1S/C28H39ClO9/c1-13-14(2)22(33)38-21(20(13)32)25(5,34)27(36)11-10-26(35)16-12-17(29)28(37)19(31)7-6-18(30)24(28,4)15(16)8-9-23(26,27)3/h6-7,15-17,19-21,31-32,34-37H,8-12H2,1-5H3

InChIKey

KWITZWMDVMDLJL-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]-3-hydroxy-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]+	555.23558	221.5
[M+Na]+	577.21752	229.1
[M-H]-	553.22102	222.6
[M+NH4]+	572.26212	236.9
[M+K]+	593.19146	225.9
[M+H-H2O]+	537.22556	220.6
[M+HCOO]-	599.22650	213.4
[M+CH3COO]-	613.24215	242.8
[M+Na-2H]-	575.20297	224.3
[M]+	554.22775	221.6
[M]-	554.22885	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.23558

221.5

[M+Na]+

577.21752

229.1

[M-H]-

553.22102

222.6

[M+NH4]+

572.26212

236.9

[M+K]+

593.19146

225.9

[M+H-H2O]+

537.22556

220.6

[M+HCOO]-

599.22650

213.4

[M+CH3COO]-

613.24215

242.8

[M+Na-2H]-

575.20297

224.3

[M]+

554.22775

221.6

[M]-

554.22885

221.6

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

23-hydroxyphysalolactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe