CID 15552386

Pentamethyl octahydroindenodioxane

Structural Information

Molecular Formula

C₁₆H₂₆O₂

SMILES

CC1C(C2=C(C1(C)C)C3C(CC2)COCO3)(C)C

InChI

InChI=1S/C16H26O2/c1-10-15(2,3)12-7-6-11-8-17-9-18-14(11)13(12)16(10,4)5/h10-11,14H,6-9H2,1-5H3

InChIKey

NJQDALIDWNJDSW-UHFFFAOYSA-N

Compound name

7,7,8,9,9-pentamethyl-4,4a,5,6,8,9b-hexahydrocyclopenta[h][1,3]benzodioxine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 190
Patents: 250.19328 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	251.200556	157.6
[M+Na]+	273.182498	165.6
[M-H]-	249.186004	163.8
[M+NH4]+	268.227103	180.7
[M+K]+	289.156438	164.5
[M+H-H2O]+	233.190540	153.2
[M+HCOO]-	295.191481	171.3
[M+CH3COO]-	309.207131	170.0
[M+Na-2H]-	271.167946	161.8
[M]+	250.19273142	157.2
[M]-	250.19382858	157.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe