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]+ 475.378176 215.6
[M+Na]+ 497.360118 218.8
[M-H]- 473.363624 216.7
[M+NH4]+ 492.404723 230.9
[M+K]+ 513.334058 215.8
[M+H-H2O]+ 457.368160 213.7
[M+HCOO]- 519.369101 212.1
[M+CH3COO]- 533.384751 236.0
[M+Na-2H]- 495.345566 214.6
[M]+ 474.37035142 215.1
[M]- 474.37144858 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.