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 205.3
[M+Na]+ 427.30300 209.1
[M-H]- 403.30650 201.6
[M+NH4]+ 422.34760 206.5
[M+K]+ 443.27694 204.6
[M+H-H2O]+ 387.31104 202.9
[M+HCOO]- 449.31198 193.1
[M+CH3COO]- 463.32763 220.9
[M+Na-2H]- 425.28845 195.7
[M]+ 404.31323 201.0
[M]- 404.31433 201.0
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.