CID 497900

(dihydroxy-dimethyl-oxo-[?]yl)methyl acetate

Structural Information

Molecular Formula
C21H32O5
SMILES
CC(=O)OC[C@]1([C@@H](CC[C@@]2(C1C[C@@H]([C@]34[C@H]2CC[C@@H](C3)C(=O)C4)O)C)O)C
InChI
InChI=1S/C21H32O5/c1-12(22)26-11-20(3)16-8-18(25)21-9-13(14(23)10-21)4-5-15(21)19(16,2)7-6-17(20)24/h13,15-18,24-25H,4-11H2,1-3H3/t13-,15-,16?,17+,18-,19-,20+,21+/m0/s1
InChIKey
NCHMSZWZXUHNIH-KEDKVXLCSA-N
Compound name
[(1R,2S,5S,6R,9S,10S,13S)-2,6-dihydroxy-5,9-dimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.22498 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.23226 188.0
[M+Na]+ 387.21420 192.8
[M-H]- 363.21770 188.7
[M+NH4]+ 382.25880 210.0
[M+K]+ 403.18814 188.2
[M+H-H2O]+ 347.22224 183.4
[M+HCOO]- 409.22318 193.4
[M+CH3COO]- 423.23883 213.9
[M+Na-2H]- 385.19965 187.9
[M]+ 364.22443 184.1
[M]- 364.22553 184.1
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.