CID 466377

Megxp0_001890

Structural Information

Molecular Formula
C30H50O2
SMILES
CC(=CCC[C@@](C)(C1CC[C@@]2(C1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C
InChI
InChI=1S/C30H50O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-24,32H,9,11-19H2,1-8H3/t21?,22?,23-,24+,27-,28+,29+,30-/m0/s1
InChIKey
NJICGAVMYWKCMW-AUROBHDASA-N
Compound name
(5R,8R,9R,10R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.38107 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.38835 213.8
[M+Na]+ 465.37029 217.1
[M-H]- 441.37379 215.2
[M+NH4]+ 460.41489 235.2
[M+K]+ 481.34423 210.3
[M+H-H2O]+ 425.37833 208.7
[M+HCOO]- 487.37927 215.5
[M+CH3COO]- 501.39492 234.7
[M+Na-2H]- 463.35574 210.8
[M]+ 442.38052 208.2
[M]- 442.38162 208.2
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.