CID 14445292

125112-76-7

Structural Information

Molecular Formula
C28H44O6
SMILES
CCOC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@H]5[C@@H]([C@@H]2C1)O5)CC[C@@H]4[C@H](C)CCC(=O)OC)C)C
InChI
InChI=1S/C28H44O6/c1-6-32-26(30)33-17-11-13-28(4)20-12-14-27(3)18(16(2)7-10-22(29)31-5)8-9-19(27)23(20)25-24(34-25)21(28)15-17/h16-21,23-25H,6-15H2,1-5H3/t16-,17-,18-,19+,20+,21+,23+,24-,25+,27-,28-/m1/s1
InChIKey
DBZNZRUONUWHJV-SZUXHNFMSA-N
Compound name
methyl (4R)-4-[(1S,2S,4R,5R,7R,10R,11S,14R,15R,18S)-7-ethoxycarbonyloxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.31378 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.32106 217.6
[M+Na]+ 499.30300 220.6
[M-H]- 475.30650 221.7
[M+NH4]+ 494.34760 228.5
[M+K]+ 515.27694 218.4
[M+H-H2O]+ 459.31104 212.6
[M+HCOO]- 521.31198 218.9
[M+CH3COO]- 535.32763 241.4
[M+Na-2H]- 497.28845 213.2
[M]+ 476.31323 221.5
[M]- 476.31433 221.5
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.