CID 457832

Nsc146187

Structural Information

Molecular Formula
C21H32O5
SMILES
CC(C)[C@]12[C@H]3CC4[C@]5(CCC[C@@]([C@@H]5CC[C@@]4([C@H]1O2)OO3)(C)C(=O)OC)C
InChI
InChI=1S/C21H32O5/c1-12(2)21-15-11-14-18(3)8-6-9-19(4,17(22)23-5)13(18)7-10-20(14,26-25-15)16(21)24-21/h12-16H,6-11H2,1-5H3/t13-,14?,15-,16-,18+,19-,20-,21+/m1/s1
InChIKey
JXEACGHXWMSLSW-PHHUZPIESA-N
Compound name
methyl (1R,4R,5R,9S,12R,13R,15S)-5,9-dimethyl-13-propan-2-yl-14,16,17-trioxapentacyclo[10.3.2.01,10.04,9.013,15]heptadecane-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.22498 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.23226 180.6
[M+Na]+ 387.21420 185.4
[M-H]- 363.21770 183.8
[M+NH4]+ 382.25880 196.4
[M+K]+ 403.18814 188.4
[M+H-H2O]+ 347.22224 171.4
[M+HCOO]- 409.22318 177.0
[M+CH3COO]- 423.23883 187.7
[M+Na-2H]- 385.19965 188.2
[M]+ 364.22443 186.8
[M]- 364.22553 186.8
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.