CID 497899

[diacetoxy(dimethyl)spiro[[?]-[?],2'-oxirane]yl]methyl acetate

Structural Information

Molecular Formula
C26H38O7
SMILES
CC(=O)OC[C@]1([C@@H](CC[C@@]2(C1C[C@@H]([C@]34[C@H]2CC[C@@H](C3)[C@]5(C4)CO5)OC(=O)C)C)OC(=O)C)C
InChI
InChI=1S/C26H38O7/c1-15(27)30-13-24(5)20-10-22(33-17(3)29)25-11-18(26(12-25)14-31-26)6-7-19(25)23(20,4)9-8-21(24)32-16(2)28/h18-22H,6-14H2,1-5H3/t18-,19-,20?,21+,22-,23-,24+,25+,26-/m0/s1
InChIKey
NXQQHBXPTQOLRB-LCVZIXGYSA-N
Compound name
[(1'R,2R,2'S,5'S,6'R,9'S,10'S,13'S)-2',6'-diacetyloxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.26175 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.26903 210.1
[M+Na]+ 485.25097 214.9
[M-H]- 461.25447 215.4
[M+NH4]+ 480.29557 224.5
[M+K]+ 501.22491 215.1
[M+H-H2O]+ 445.25901 206.4
[M+HCOO]- 507.25995 212.0
[M+CH3COO]- 521.27560 235.5
[M+Na-2H]- 483.23642 209.8
[M]+ 462.26120 215.3
[M]- 462.26230 215.3
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.