CID 118753409

Chembl3542255

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.3396 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.34688 209.6
[M+Na]+ 493.32882 216.4
[M-H]- 469.33232 213.4
[M+NH4]+ 488.37342 233.7
[M+K]+ 509.30276 210.5
[M+H-H2O]+ 453.33686 198.9
[M+HCOO]- 515.33780 207.6
[M+CH3COO]- 529.35345 215.3
[M+Na-2H]- 491.31427 210.6
[M]+ 470.33905 204.7
[M]- 470.34015 204.7
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.