CID 6477581

Nsc695575

Structural Information

Molecular Formula
C15H22O4
SMILES
C[C@@H]1CC[C@H]2C(=CO[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)C
InChI
InChI=1S/C15H22O4/c1-9-4-5-11-10(2)8-16-13-15(11)12(9)6-7-14(3,17-13)18-19-15/h8-9,11-13H,4-7H2,1-3H3/t9-,11+,12+,13-,14?,15+/m1/s1
InChIKey
UKXCIQFCSITOCY-XFJQPHOBSA-N
Compound name
(4S,5R,8S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

266.1518 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.15908 155.9
[M+Na]+ 289.14102 164.3
[M-H]- 265.14452 162.0
[M+NH4]+ 284.18562 173.9
[M+K]+ 305.11496 161.9
[M+H-H2O]+ 249.14906 153.9
[M+HCOO]- 311.15000 161.1
[M+CH3COO]- 325.16565 165.6
[M+Na-2H]- 287.12647 166.6
[M]+ 266.15125 156.7
[M]- 266.15235 156.7
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