CID 497898

[hydroxy-(hydroxymethyl)-dimethyl-spiro[[?]-[?],2'-oxirane]yl] acetate

Structural Information

Molecular Formula
C22H34O5
SMILES
CC(=O)O[C@@H]1CC[C@]2([C@@H]3CC[C@H]4C[C@]3(C[C@]45CO5)[C@H](CC2[C@@]1(C)CO)O)C
InChI
InChI=1S/C22H34O5/c1-13(24)27-18-6-7-19(2)15-5-4-14-9-21(15,10-22(14)12-26-22)17(25)8-16(19)20(18,3)11-23/h14-18,23,25H,4-12H2,1-3H3/t14-,15-,16?,17-,18+,19-,20+,21+,22-/m0/s1
InChIKey
LXBUVOZBKSGSBB-QWENZKRISA-N
Compound name
[(1'R,2R,2'S,5'S,6'R,9'S,10'S,13'S)-2'-hydroxy-5'-(hydroxymethyl)-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.24063 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.24791 190.8
[M+Na]+ 401.22985 197.4
[M-H]- 377.23335 194.8
[M+NH4]+ 396.27445 207.9
[M+K]+ 417.20379 195.5
[M+H-H2O]+ 361.23789 187.0
[M+HCOO]- 423.23883 192.9
[M+CH3COO]- 437.25448 198.3
[M+Na-2H]- 399.21530 192.9
[M]+ 378.24008 191.5
[M]- 378.24118 191.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.