CID 53360478

Saniculamoid c

Structural Information

Molecular Formula
C15H28O4
SMILES
C[C@]1(CC[C@H]2[C@@H]1C[C@@H]([C@H](C[C@@]2(C)O)O)C(C)(C)O)O
InChI
InChI=1S/C15H28O4/c1-13(2,17)11-7-10-9(5-6-14(10,3)18)15(4,19)8-12(11)16/h9-12,16-19H,5-8H2,1-4H3/t9-,10-,11-,12-,14+,15+/m0/s1
InChIKey
HASSBFRDJUITDM-OOAGNDBOSA-N
Compound name
(1R,3aS,4R,6S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,6-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

272.19876 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.206036 162.1
[M+Na]+ 295.187978 166.3
[M-H]- 271.191484 162.3
[M+NH4]+ 290.232583 181.6
[M+K]+ 311.161918 166.1
[M+H-H2O]+ 255.196020 160.1
[M+HCOO]- 317.196961 172.0
[M+CH3COO]- 331.212611 192.5
[M+Na-2H]- 293.173426 163.6
[M]+ 272.19821142 155.2
[M]- 272.19930858 155.2
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.