CID 499888

4,4-hexamethylspiro[1,3-dioxetane-2,[?]-[?]]ol

Structural Information

Molecular Formula
C25H40O5
SMILES
C[C@]12CC[C@@H]3[C@]([C@@H]1CC[C@@H]4C25CCC6([C@H](C4)[C@@H]5O)OC(O6)(C)C)(COC(O3)(C)C)C
InChI
InChI=1S/C25H40O5/c1-20(2)27-14-22(5)17-8-7-15-13-16-19(26)24(15,23(17,6)10-9-18(22)28-20)11-12-25(16)29-21(3,4)30-25/h15-19,26H,7-14H2,1-6H3/t15-,16+,17-,18+,19-,22-,23-,24?/m0/s1
InChIKey
MJXLQTCHDYEWQA-HUFQKSBNSA-N
Compound name
(2'S,5'R,10'R,11'R,14'S,16'R,20'S)-2',4,4,7',7',10'-hexamethylspiro[1,3-dioxetane-2,17'-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosane]-20'-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.28757 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.29485 191.3
[M+Na]+ 443.27679 197.0
[M-H]- 419.28029 198.5
[M+NH4]+ 438.32139 206.7
[M+K]+ 459.25073 199.2
[M+H-H2O]+ 403.28483 181.2
[M+HCOO]- 465.28577 189.3
[M+CH3COO]- 479.30142 198.7
[M+Na-2H]- 441.26224 195.5
[M]+ 420.28702 198.5
[M]- 420.28812 198.5
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.