CID 503994

Pentatroxane

Structural Information

Molecular Formula
C22H22O3
SMILES
C1CCC2(C1)O[C@H]3C=C(C[C@]3(OO2)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C22H22O3/c1-3-9-17(10-4-1)18-15-20-22(16-18,19-11-5-2-6-12-19)25-24-21(23-20)13-7-8-14-21/h1-6,9-12,15,20H,7-8,13-14,16H2/t20-,22-/m0/s1
InChIKey
IIBNWGMRDCFPEU-UNMCSNQZSA-N
Compound name
(4aS,7aS)-6,7a-diphenylspiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,1'-cyclopentane]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

334.1569 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.16418 177.5
[M+Na]+ 357.14612 183.9
[M-H]- 333.14962 191.4
[M+NH4]+ 352.19072 194.9
[M+K]+ 373.12006 182.4
[M+H-H2O]+ 317.15416 170.3
[M+HCOO]- 379.15510 193.8
[M+CH3COO]- 393.17075 188.8
[M+Na-2H]- 355.13157 180.9
[M]+ 334.15635 175.3
[M]- 334.15745 175.3
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

patents stripe