CID 112075

10072-97-6

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]+ 361.20094 186.1
[M+Na]+ 383.18288 195.9
[M+NH4]+ 378.22748 199.9
[M+K]+ 399.15682 186.8
[M-H]- 359.18638 195.7
[M+Na-2H]- 381.16833 191.6
[M]+ 360.19311 191.9
[M]- 360.19421 191.9
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.