CID 171121258

Thujasutchin n

Structural Information

Molecular Formula
C15H24O3
SMILES
C[C@@]12CCCC([C@@]13C[C@H]3[C@@]([C@@H]4[C@H]2O4)(CO)O)(C)C
InChI
InChI=1S/C15H24O3/c1-12(2)5-4-6-13(3)10-11(18-10)14(17,8-16)9-7-15(9,12)13/h9-11,16-17H,4-8H2,1-3H3/t9-,10+,11-,13-,14+,15-/m0/s1
InChIKey
WQZLFGCCJCAXPN-IHOPTDDCSA-N
Compound name
(1S,3R,4S,5S,7S,8R)-4-(hydroxymethyl)-8,12,12-trimethyl-6-oxatetracyclo[6.4.0.01,3.05,7]dodecan-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.17255 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.17983 169.8
[M+Na]+ 275.16177 177.7
[M-H]- 251.16527 174.9
[M+NH4]+ 270.20637 182.6
[M+K]+ 291.13571 180.2
[M+H-H2O]+ 235.16981 167.6
[M+HCOO]- 297.17075 175.8
[M+CH3COO]- 311.18640 178.3
[M+Na-2H]- 273.14722 175.2
[M]+ 252.17200 175.0
[M]- 252.17310 175.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.