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]+ 405.321056 205.3
[M+Na]+ 427.302998 209.1
[M-H]- 403.306504 201.6
[M+NH4]+ 422.347603 206.5
[M+K]+ 443.276938 204.6
[M+H-H2O]+ 387.311040 202.9
[M+HCOO]- 449.311981 193.1
[M+CH3COO]- 463.327631 220.9
[M+Na-2H]- 425.288446 195.7
[M]+ 404.31323142 201.0
[M]- 404.31432858 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.