CID 157009846

(1r,4s,5s,8r,9r,12r,13s,16s)-16-hydroxy-5,9,17,17-tetramethyl-8-(4-oxopentan-2-yl)-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecan-3-one

Structural Information

Molecular Formula
C27H42O4
SMILES
CC(CC(=O)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C(=O)C[C@]5([C@H]3CC[C@@H](C5(C)C)O)OC4)C)C
InChI
InChI=1S/C27H42O4/c1-16(13-17(2)28)18-9-10-25(6)22-19(29)14-27-20(7-8-21(30)23(27,3)4)26(22,15-31-27)12-11-24(18,25)5/h16,18,20-22,30H,7-15H2,1-6H3/t16?,18-,20+,21+,22+,24-,25+,26-,27-/m1/s1
InChIKey
FGMDCYOFHYPQLK-OWVJKPIWSA-N
Compound name
(1R,4S,5S,8R,9R,12R,13S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-(4-oxopentan-2-yl)-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.30832 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.31560 201.3
[M+Na]+ 453.29754 205.9
[M+NH4]+ 448.34214 215.2
[M+K]+ 469.27148 195.9
[M-H]- 429.30104 203.1
[M+Na-2H]- 451.28299 203.2
[M]+ 430.30777 203.0
[M]- 430.30887 203.0
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.