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]+ 471.34688 211.2
[M+Na]+ 493.32882 218.5
[M-H]- 469.33232 214.3
[M+NH4]+ 488.37342 235.0
[M+K]+ 509.30276 212.4
[M+H-H2O]+ 453.33686 200.9
[M+HCOO]- 515.33780 209.1
[M+CH3COO]- 529.35345 216.8
[M+Na-2H]- 491.31427 212.9
[M]+ 470.33905 207.0
[M]- 470.34015 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.