CID 155802064

Methyl (1r,11s,13s,15s,16r,21r)-13,16,21-trihydroxy-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6-carboxylate

Structural Information

Molecular Formula
C28H40O6
SMILES
C[C@@]12C[C@H](C3[C@@](C1[C@H](C[C@]4(C2CC5=C(O4)C=CC(=C5)C(=O)OC)C)O)([C@@H](CCC3(C)C)O)C)O
InChI
InChI=1S/C28H40O6/c1-25(2)10-9-21(31)28(5)22(25)17(29)13-26(3)20-12-16-11-15(24(32)33-6)7-8-19(16)34-27(20,4)14-18(30)23(26)28/h7-8,11,17-18,20-23,29-31H,9-10,12-14H2,1-6H3/t17-,18+,20?,21-,22?,23?,26+,27+,28+/m1/s1
InChIKey
GHWVOKQFEBHUQZ-JHVXUHRBSA-N
Compound name
methyl (1R,11S,13S,15S,16R,21R)-13,16,21-trihydroxy-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.2825 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.28978 213.2
[M+Na]+ 495.27172 219.2
[M-H]- 471.27522 214.8
[M+NH4]+ 490.31632 229.8
[M+K]+ 511.24566 216.2
[M+H-H2O]+ 455.27976 204.9
[M+HCOO]- 517.28070 212.0
[M+CH3COO]- 531.29635 218.7
[M+Na-2H]- 493.25717 214.3
[M]+ 472.28195 210.7
[M]- 472.28305 210.7
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.