CID 101956199

Chebi:133941

Structural Information

Molecular Formula
C22H44O6
SMILES
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H](C(=O)C)O)O)O)O)O
InChI
InChI=1S/C22H44O6/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-16,18-22,24-28H,5-14H2,1-4H3/t15-,16+,18+,19+,20-,21-,22+/m0/s1
InChIKey
NYWGYGGFNSPMLY-GXKXQWPPSA-N
Compound name
(3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.31378 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.32106 204.1
[M+Na]+ 427.30300 215.2
[M+NH4]+ 422.34760 217.0
[M+K]+ 443.27694 212.7
[M-H]- 403.30650 210.6
[M+Na-2H]- 425.28845 196.6
[M]+ 404.31323 212.5
[M]- 404.31433 212.5
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.