CID 112075

Refchem:868433

Structural Information

Molecular Formula
C21H28O5
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]24[C@@H](O4)C[C@]5([C@H]3CC[C@@]5(C(=O)CO)O)C
InChI
InChI=1S/C21H28O5/c1-18-7-5-13(23)9-12(18)3-4-15-14-6-8-20(25,16(24)11-22)19(14,2)10-17-21(15,18)26-17/h9,14-15,17,22,25H,3-8,10-11H2,1-2H3/t14-,15-,17-,18-,19-,20-,21+/m0/s1
InChIKey
FJCQSIDXADHVFH-FEUSSREZSA-N
Compound name
(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.19366 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.200936 184.9
[M+Na]+ 383.182878 193.1
[M-H]- 359.186384 189.6
[M+NH4]+ 378.227483 202.7
[M+K]+ 399.156818 190.6
[M+H-H2O]+ 343.190920 181.1
[M+HCOO]- 405.191861 189.0
[M+CH3COO]- 419.207511 193.3
[M+Na-2H]- 381.168326 188.4
[M]+ 360.19311142 186.1
[M]- 360.19420858 186.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.