CID 132526301

Hydropyrene

Structural Information

Molecular Formula
C20H32
SMILES
C[C@@H]1CC[C@@H]2[C@@H]3[C@H]1CC[C@]4([C@H]3[C@](CCC4)(CC2=C)C)C
InChI
InChI=1S/C20H32/c1-13-6-7-15-14(2)12-20(4)10-5-9-19(3)11-8-16(13)17(15)18(19)20/h13,15-18H,2,5-12H2,1,3-4H3/t13-,15+,16+,17-,18+,19+,20-/m1/s1
InChIKey
SRSMHCPRTXUJJM-KAHIACEGSA-N
Compound name
(3R,3aS,5aS,8aR,10aR,10bS,10cS)-3,5a,8a-trimethyl-10-methylidene-2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

148
Patents

272.2504 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.25768 169.6
[M+Na]+ 295.23962 172.9
[M-H]- 271.24312 171.8
[M+NH4]+ 290.28422 193.0
[M+K]+ 311.21356 167.2
[M+H-H2O]+ 255.24766 161.6
[M+HCOO]- 317.24860 176.3
[M+CH3COO]- 331.26425 178.0
[M+Na-2H]- 293.22507 171.1
[M]+ 272.24985 160.9
[M]- 272.25095 160.9
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