PubChemLite - 16beta-hydroxystellatogenin (C30H48O5)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CC(C56C4C(C(C5)OC6=O)C(C)(C)O)O)C)C)C

InChI

InChI=1S/C30H48O5/c1-25(2)18-10-13-28(6)19(27(18,5)12-11-20(25)31)9-8-16-22-23(26(3,4)34)17-14-30(22,24(33)35-17)21(32)15-29(16,28)7/h16-23,31-32,34H,8-15H2,1-7H3

InChIKey

TUGGKIJIUJBTCO-UHFFFAOYSA-N

Compound name

2,10-dihydroxy-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-21-oxahexacyclo[18.2.1.01,18.04,17.05,14.08,13]tricosan-22-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]+	489.35748	219.2
[M+Na]+	511.33942	224.6
[M-H]-	487.34292	219.8
[M+NH4]+	506.38402	241.4
[M+K]+	527.31336	218.1
[M+H-H2O]+	471.34746	214.7
[M+HCOO]-	533.34840	213.4
[M+CH3COO]-	547.36405	223.7
[M+Na-2H]-	509.32487	218.0
[M]+	488.34965	214.5
[M]-	488.35075	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.35748

219.2

[M+Na]+

511.33942

224.6

[M-H]-

487.34292

219.8

[M+NH4]+

506.38402

241.4

[M+K]+

527.31336

218.1

[M+H-H2O]+

471.34746

214.7

[M+HCOO]-

533.34840

213.4

[M+CH3COO]-

547.36405

223.7

[M+Na-2H]-

509.32487

218.0

[M]+

488.34965

214.5

[M]-

488.35075

214.5

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

16beta-hydroxystellatogenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe