CID 24814301

Kuguacin e

Structural Information

Molecular Formula
C27H42O4
SMILES
C[C@H](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-BDLUGEFISA-N
Compound name
(1R,4S,5S,8R,9R,12R,13S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-[(2R)-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

1
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]+ 431.315596 202.3
[M+Na]+ 453.297538 207.1
[M-H]- 429.301044 206.9
[M+NH4]+ 448.342143 226.2
[M+K]+ 469.271478 202.4
[M+H-H2O]+ 413.305580 197.6
[M+HCOO]- 475.306521 205.1
[M+CH3COO]- 489.322171 230.6
[M+Na-2H]- 451.282986 199.3
[M]+ 430.30777142 199.1
[M]- 430.30886858 199.1
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.