PubChemLite - Ursololactone (C32H50O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CCC6[C@@](C5CC[C@@]4([C@@H]2[C@H]1C)OC3=O)(CC[C@@H](C6(C)C)OC(=O)C)C)C)C

InChI

InChI=1S/C32H50O4/c1-19-9-15-31-18-17-30(8)29(7)14-10-22-27(4,5)24(35-21(3)33)12-13-28(22,6)23(29)11-16-32(30,36-26(31)34)25(31)20(19)2/h19-20,22-25H,9-18H2,1-8H3/t19-,20+,22?,23?,24+,25-,28+,29-,30+,31+,32+/m1/s1

InChIKey

NJLCBLDWBHWOFU-KEEAFDKNSA-N

Compound name

[(1S,4S,5R,10S,13R,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-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]+	499.37818	215.0
[M+Na]+	521.36012	219.8
[M-H]-	497.36362	220.1
[M+NH4]+	516.40472	237.4
[M+K]+	537.33406	215.1
[M+H-H2O]+	481.36816	204.6
[M+HCOO]-	543.36910	212.6
[M+CH3COO]-	557.38475	220.3
[M+Na-2H]-	519.34557	212.4
[M]+	498.37035	210.2
[M]-	498.37145	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.37818

215.0

[M+Na]+

521.36012

219.8

[M-H]-

497.36362

220.1

[M+NH4]+

516.40472

237.4

[M+K]+

537.33406

215.1

[M+H-H2O]+

481.36816

204.6

[M+HCOO]-

543.36910

212.6

[M+CH3COO]-

557.38475

220.3

[M+Na-2H]-

519.34557

212.4

[M]+

498.37035

210.2

[M]-

498.37145

210.2

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

Ursololactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe