PubChemLite - Hovenidulcigenin b (C32H50O7)

Structural Information

Molecular Formula

SMILES

CC1CC(OC1=O)CC(C(C)C2CCC3C4(CCC(C(C4CCC3(C25CC(=O)OC5)C)(C)C)O)C)OC(=O)C

InChI

InChI=1S/C32H50O7/c1-18-14-21(39-28(18)36)15-23(38-20(3)33)19(2)22-8-9-25-30(6)12-11-26(34)29(4,5)24(30)10-13-31(25,7)32(22)16-27(35)37-17-32/h18-19,21-26,34H,8-17H2,1-7H3

InChIKey

MXWZRFQGLOGOMW-UHFFFAOYSA-N

Compound name

[3-(7-hydroxy-4b,8,8,10a-tetramethyl-2'-oxospiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl)-1-(4-methyl-5-oxooxolan-2-yl)butan-2-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]+	547.36293	228.5
[M+Na]+	569.34487	230.3
[M-H]-	545.34837	235.3
[M+NH4]+	564.38947	243.3
[M+K]+	585.31881	229.1
[M+H-H2O]+	529.35291	225.5
[M+HCOO]-	591.35385	227.7
[M+CH3COO]-	605.36950	251.2
[M+Na-2H]-	567.33032	220.8
[M]+	546.35510	225.6
[M]-	546.35620	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.36293

228.5

[M+Na]+

569.34487

230.3

[M-H]-

545.34837

235.3

[M+NH4]+

564.38947

243.3

[M+K]+

585.31881

229.1

[M+H-H2O]+

529.35291

225.5

[M+HCOO]-

591.35385

227.7

[M+CH3COO]-

605.36950

251.2

[M+Na-2H]-

567.33032

220.8

[M]+

546.35510

225.6

[M]-

546.35620

225.6

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

Hovenidulcigenin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe