PubChemLite - 4-deoxyphysalolactone (C28H39ClO7)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)O)Cl)C)O)O)O)C

InChI

InChI=1S/C28H39ClO7/c1-15-13-21(36-22(31)16(15)2)25(5,32)28(35)12-11-26(33)18-14-19(29)27(34)9-6-7-20(30)24(27,4)17(18)8-10-23(26,28)3/h6-7,17-19,21,32-35H,8-14H2,1-5H3

InChIKey

DSFWZSDSZFDOMA-UHFFFAOYSA-N

Compound name

2-[1-(6-chloro-5,14,17-trihydroxy-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]+	523.24568	217.7
[M+Na]+	545.22762	225.2
[M-H]-	521.23112	220.9
[M+NH4]+	540.27222	235.4
[M+K]+	561.20156	220.8
[M+H-H2O]+	505.23566	214.5
[M+HCOO]-	567.23660	212.4
[M+CH3COO]-	581.25225	238.3
[M+Na-2H]-	543.21307	220.1
[M]+	522.23785	216.7
[M]-	522.23895	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.24568

217.7

[M+Na]+

545.22762

225.2

[M-H]-

521.23112

220.9

[M+NH4]+

540.27222

235.4

[M+K]+

561.20156

220.8

[M+H-H2O]+

505.23566

214.5

[M+HCOO]-

567.23660

212.4

[M+CH3COO]-

581.25225

238.3

[M+Na-2H]-

543.21307

220.1

[M]+

522.23785

216.7

[M]-

522.23895

216.7

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

4-deoxyphysalolactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe