CID 16727768

(3r,6s)-3,6-bis(2-adamantyl)-3,6-dihydro-1,2-dioxine

Structural Information

Molecular Formula
C24H34O2
SMILES
C1C2CC3CC1CC(C2)C3[C@H]4C=C[C@H](OO4)C5C6CC7CC(C6)CC5C7
InChI
InChI=1S/C24H34O2/c1-2-22(24-19-9-15-4-16(11-19)12-20(24)10-15)26-25-21(1)23-17-5-13-3-14(7-17)8-18(23)6-13/h1-2,13-24H,3-12H2/t13?,14?,15?,16?,17?,18?,19?,20?,21-,22+,23?,24?
InChIKey
TZLCQMXNXPOUEO-WBJICKCWSA-N
Compound name
(3S,6R)-3,6-bis(2-adamantyl)-3,6-dihydro-1,2-dioxine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.2559 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.26318 160.0
[M+Na]+ 377.24512 150.3
[M-H]- 353.24862 152.7
[M+NH4]+ 372.28972 175.0
[M+K]+ 393.21906 147.3
[M+H-H2O]+ 337.25316 145.0
[M+HCOO]- 399.25410 145.9
[M+CH3COO]- 413.26975 160.1
[M+Na-2H]- 375.23057 164.5
[M]+ 354.25535 153.7
[M]- 354.25645 153.7
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.