CID 131752807

16beta-hydroxystellatogenin

Structural Information

Molecular Formula
C30H48O5
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.3502 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.35748 212.8
[M+Na]+ 511.33942 216.3
[M+NH4]+ 506.38402 226.4
[M+K]+ 527.31336 207.0
[M-H]- 487.34292 213.0
[M+Na-2H]- 509.32487 211.2
[M]+ 488.34965 213.9
[M]- 488.35075 213.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.