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]+ 273.20604 162.1
[M+Na]+ 295.18798 166.3
[M-H]- 271.19148 162.3
[M+NH4]+ 290.23258 181.6
[M+K]+ 311.16192 166.1
[M+H-H2O]+ 255.19602 160.1
[M+HCOO]- 317.19696 172.0
[M+CH3COO]- 331.21261 192.5
[M+Na-2H]- 293.17343 163.6
[M]+ 272.19821 155.2
[M]- 272.19931 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.