CID 171118850

24r,25,30-trihydroxy-9,19-cycloartane-3-one

Structural Information

Molecular Formula
C30H50O4
SMILES
C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)CO
InChI
InChI=1S/C30H50O4/c1-19(7-10-24(33)26(4,5)34)20-11-13-30(18-31)22-9-8-21-25(2,3)23(32)12-14-28(21)17-29(22,28)16-15-27(20,30)6/h19-22,24,31,33-34H,7-18H2,1-6H3/t19-,20-,21+,22-,24-,27-,28-,29+,30-/m1/s1
InChIKey
HDFWNFMKVWBHTE-GCRPKYGSSA-N
Compound name
(1S,3R,8R,11R,12R,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-12-(hydroxymethyl)-7,7,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.3709 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.37818 215.6
[M+Na]+ 497.36012 218.8
[M-H]- 473.36362 216.7
[M+NH4]+ 492.40472 230.9
[M+K]+ 513.33406 215.8
[M+H-H2O]+ 457.36816 213.7
[M+HCOO]- 519.36910 212.1
[M+CH3COO]- 533.38475 236.0
[M+Na-2H]- 495.34557 214.6
[M]+ 474.37035 215.1
[M]- 474.37145 215.1
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.