CID 10434219

Methyl (1r,11s,15r,16r,21r)-16,21-dihydroxy-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
C28H40O5
SMILES
C[C@]12CCC3[C@](C1CC4=C(O2)C=CC(=C4)C(=O)OC)(C[C@H](C5[C@@]3([C@@H](CCC5(C)C)O)C)O)C
InChI
InChI=1S/C28H40O5/c1-25(2)11-10-22(30)28(5)20-9-12-27(4)21(26(20,3)15-18(29)23(25)28)14-17-13-16(24(31)32-6)7-8-19(17)33-27/h7-8,13,18,20-23,29-30H,9-12,14-15H2,1-6H3/t18-,20?,21?,22-,23?,26-,27+,28+/m1/s1
InChIKey
NQNQLGPYASRQND-AGJVNAMPSA-N
Compound name
methyl (1R,11S,15R,16R,21R)-16,21-dihydroxy-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

456.28757 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.29485 210.4
[M+Na]+ 479.27679 216.2
[M-H]- 455.28029 213.1
[M+NH4]+ 474.32139 228.1
[M+K]+ 495.25073 212.7
[M+H-H2O]+ 439.28483 201.2
[M+HCOO]- 501.28577 210.6
[M+CH3COO]- 515.30142 216.3
[M+Na-2H]- 477.26224 211.6
[M]+ 456.28702 207.4
[M]- 456.28812 207.4
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.