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

318
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

literature stripe

Patent stripe

patents stripe