CID 75524

Perhydropyrene

Structural Information

Molecular Formula
C16H26
SMILES
C1CC2CCC3CCCC4C3C2C(C1)CC4
InChI
InChI=1S/C16H26/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h11-16H,1-10H2
InChIKey
BYBPEZLZCGOWIS-UHFFFAOYSA-N
Compound name
1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

325
Patents

218.20345 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.21073 151.3
[M+Na]+ 241.19267 151.9
[M-H]- 217.19617 153.0
[M+NH4]+ 236.23727 172.3
[M+K]+ 257.16661 147.6
[M+H-H2O]+ 201.20071 143.7
[M+HCOO]- 263.20165 159.6
[M+CH3COO]- 277.21730 160.0
[M+Na-2H]- 239.17812 154.7
[M]+ 218.20290 140.7
[M]- 218.20400 140.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.