CID 3069506

84849-09-2

Structural Information

Molecular Formula
C24H40O7
SMILES
CCCC(=O)OC1[C@@H]2CC[C@@]3(C1(C[C@H]([C@]4([C@H]([C@H]3C)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O)O
InChI
InChI=1S/C24H40O7/c1-6-7-18(27)31-19-14-8-9-23(29)13(2)15-10-16(25)20(3,4)24(15,30)17(26)11-22(19,23)12-21(14,5)28/h13-17,19,25-26,28-30H,6-12H2,1-5H3/t13-,14+,15+,16+,17-,19?,21-,22?,23-,24+/m1/s1
InChIKey
AMDZTSQTMOXNAW-OIYQQEBYSA-N
Compound name
[(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,10,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.2774 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.28468 183.2
[M+Na]+ 463.26662 184.1
[M+NH4]+ 458.31122 193.1
[M+K]+ 479.24056 179.4
[M-H]- 439.27012 179.5
[M+Na-2H]- 461.25207 183.8
[M]+ 440.27685 182.4
[M]- 440.27795 182.4
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.