CID 492219

2-(trimethyl[?]yl)ethanol

Structural Information

Molecular Formula
C17H28O5
SMILES
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)CCO)C
InChI
InChI=1S/C17H28O5/c1-10-4-5-13-11(2)14(7-9-18)19-15-17(13)12(10)6-8-16(3,20-15)21-22-17/h10-15,18H,4-9H2,1-3H3/t10-,11-,12+,13+,14-,15-,16?,17-/m1/s1
InChIKey
DMOJNLHMYHJZHQ-RSZCWUEZSA-N
Compound name
2-[(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.19366 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.20094 167.6
[M+Na]+ 335.18288 174.5
[M-H]- 311.18638 172.0
[M+NH4]+ 330.22748 183.6
[M+K]+ 351.15682 172.2
[M+H-H2O]+ 295.19092 165.4
[M+HCOO]- 357.19186 169.8
[M+CH3COO]- 371.20751 175.6
[M+Na-2H]- 333.16833 176.1
[M]+ 312.19311 167.9
[M]- 312.19421 167.9
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

No patent data available for this compound.