PubChemLite - Physalolactone b (C30H44O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC(=O)C)C)C)O)C

InChI

InChI=1S/C30H44O6/c1-16-13-26(36-27(33)17(16)2)30(6,34)24-10-9-22-21-8-7-19-14-20(32)15-25(35-18(3)31)29(19,5)23(21)11-12-28(22,24)4/h7,20-26,32,34H,8-15H2,1-6H3

InChIKey

ANGCIHCSPJLGME-UHFFFAOYSA-N

Compound name

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

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]+	501.32106	219.6
[M+Na]+	523.30300	226.1
[M+NH4]+	518.34760	228.2
[M+K]+	539.27694	220.1
[M-H]-	499.30650	222.2
[M+Na-2H]-	521.28845	218.6
[M]+	500.31323	221.3
[M]-	500.31433	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.32106

219.6

[M+Na]+

523.30300

226.1

[M+NH4]+

518.34760

228.2

[M+K]+

539.27694

220.1

[M-H]-

499.30650

222.2

[M+Na-2H]-

521.28845

218.6

[M]+

500.31323

221.3

[M]-

500.31433

221.3

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

Physalolactone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe