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
2
Annotation Hits

1
References

561
Patents

246.23476 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.242036 159.2
[M+Na]+ 269.223978 159.1
[M-H]- 245.227484 161.7
[M+NH4]+ 264.268583 178.5
[M+K]+ 285.197918 154.0
[M+H-H2O]+ 229.232020 151.1
[M+HCOO]- 291.232961 166.7
[M+CH3COO]- 305.248611 167.0
[M+Na-2H]- 267.209426 160.6
[M]+ 246.23421142 145.5
[M]- 246.23530858 145.5
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