CID 16727784

(1s,2r,5s,6r)-2,5-bis(2-adamantyl)-3,4,7-trioxabicyclo[4.1.0]heptane

Structural Information

Molecular Formula
C24H34O3
SMILES
C1C2CC3CC1CC(C2)C3[C@H]4[C@H]5[C@H](O5)[C@H](OO4)C6C7CC8CC(C7)CC6C8
InChI
InChI=1S/C24H34O3/c1-11-3-15-5-12(1)6-16(4-11)19(15)21-23-24(25-23)22(27-26-21)20-17-7-13-2-14(9-17)10-18(20)8-13/h11-24H,1-10H2/t11?,12?,13?,14?,15?,16?,17?,18?,19?,20?,21-,22+,23-,24+
InChIKey
QLBLWDXSWLBGEI-OZPAJNIJSA-N
Compound name
(1R,2S,5R,6S)-2,5-bis(2-adamantyl)-3,4,7-trioxabicyclo[4.1.0]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.2508 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.25808 150.7
[M+Na]+ 393.24002 143.8
[M-H]- 369.24352 144.9
[M+NH4]+ 388.28462 160.1
[M+K]+ 409.21396 141.4
[M+H-H2O]+ 353.24806 134.7
[M+HCOO]- 415.24900 133.4
[M+CH3COO]- 429.26465 150.9
[M+Na-2H]- 391.22547 155.2
[M]+ 370.25025 147.8
[M]- 370.25135 147.8
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.