CID 91750049

Ent-trachylobane

Structural Information

Molecular Formula
C20H32
SMILES
C[C@]12CCCC(C1CCC34C2C[C@@H]5C(C3)C5(C4)C)(C)C
InChI
InChI=1S/C20H32/c1-17(2)7-5-8-18(3)15(17)6-9-20-11-14-13(10-16(18)20)19(14,4)12-20/h13-16H,5-12H2,1-4H3/t13-,14?,15?,16?,18+,19?,20?/m1/s1
InChIKey
JTJZAWZRQPNBLR-IDQJZWGZSA-N
Compound name
(9S,12R)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

272.2504 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.257676 167.8
[M+Na]+ 295.239618 174.2
[M-H]- 271.243124 169.7
[M+NH4]+ 290.284223 193.0
[M+K]+ 311.213558 169.0
[M+H-H2O]+ 255.247660 159.3
[M+HCOO]- 317.248601 170.5
[M+CH3COO]- 331.264251 176.2
[M+Na-2H]- 293.225066 172.6
[M]+ 272.24985142 168.6
[M]- 272.25094858 168.6
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