CID 118753459

Chembl3542317

Structural Information

Molecular Formula
C30H46O4
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1C=C[C@@]45[C@]2(C[C@@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)(C=C[C@@H]([C@@]3(C)CO)O)C
InChI
InChI=1S/C30H46O4/c1-24(2)13-14-29-18-34-30(21(29)15-24)12-8-20-25(3)10-9-22(32)26(4,17-31)19(25)7-11-27(20,5)28(30,6)16-23(29)33/h8-10,12,19-23,31-33H,7,11,13-18H2,1-6H3/t19-,20-,21-,22+,23+,25+,26+,27-,28+,29-,30+/m1/s1
InChIKey
LCIIOZJVYLQBOA-CUMBFETHSA-N
Compound name
(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,15-diene-2,10-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.3396 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.346876 211.2
[M+Na]+ 493.328818 218.5
[M-H]- 469.332324 214.3
[M+NH4]+ 488.373423 235.0
[M+K]+ 509.302758 212.4
[M+H-H2O]+ 453.336860 200.9
[M+HCOO]- 515.337801 209.1
[M+CH3COO]- 529.353451 216.8
[M+Na-2H]- 491.314266 212.9
[M]+ 470.33905142 207.0
[M]- 470.34014858 207.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.