CID 98460

Perhydrochrysene

Structural Information

Molecular Formula

C₁₈H₃₀

SMILES

C1CCC2C(C1)CCC3C2CCC4C3CCCC4

InChI

InChI=1S/C18H30/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h13-18H,1-12H2

InChIKey

ZEMKTMFBYLHVNN-UHFFFAOYSA-N

Compound name

1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 461
Patents: 246.23476 Da
Monoisotopic Mass: 7.4
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]+	247.24204	163.1
[M+Na]+	269.22398	173.5
[M+NH4]+	264.26858	175.3
[M+K]+	285.19792	163.9
[M-H]-	245.22748	168.2
[M+Na-2H]-	267.20943	165.2
[M]+	246.23421	166.0
[M]-	246.23531	166.0

Literature stripe

literature stripe

Patent stripe

patents stripe