CID 5287722

Axerophthene

Structural Information

Molecular Formula
C20H30
SMILES
C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C
InChI
InChI=1S/C20H30/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-11,13-14H,9,12,15H2,1-6H3/b10-8+,14-13+,16-7+,17-11+
InChIKey
IDMGVRDNZFQORW-JWBAUCAFSA-N
Compound name
2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

3724
Patents

270.23474 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.242016 168.3
[M+Na]+ 293.223958 172.9
[M-H]- 269.227464 170.7
[M+NH4]+ 288.268563 187.3
[M+K]+ 309.197898 167.7
[M+H-H2O]+ 253.232000 163.2
[M+HCOO]- 315.232941 185.2
[M+CH3COO]- 329.248591 202.7
[M+Na-2H]- 291.209406 166.4
[M]+ 270.23419142 166.1
[M]- 270.23528858 166.1
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