CID 15953936

Chembl504514

Structural Information

Molecular Formula
C28H36O11
SMILES
C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O
InChI
InChI=1S/C28H36O11/c1-11(2)12(3)8-17(30)39-19-21-27-10-37-28(21,25(35)36-6)23(33)18(31)20(27)26(5)14(9-16(27)38-24(19)34)13(4)7-15(29)22(26)32/h7-8,11,13-14,16,18-21,23,29,31,33H,9-10H2,1-6H3/b12-8+/t13-,14+,16-,18-,19-,20-,21-,23+,26+,27-,28-/m1/s1
InChIKey
PCKQDAAUYVCTJJ-GEUFJCQASA-N
Compound name
methyl (1R,2S,3R,6R,8S,9S,13S,14S,15R,16S,17R)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-11,15,16-trihydroxy-9,13-dimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

548.22577 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.23305 217.5
[M+Na]+ 571.21499 220.4
[M-H]- 547.21849 218.6
[M+NH4]+ 566.25959 228.7
[M+K]+ 587.18893 222.2
[M+H-H2O]+ 531.22303 214.5
[M+HCOO]- 593.22397 213.8
[M+CH3COO]- 607.23962 253.2
[M+Na-2H]- 569.20044 215.2
[M]+ 548.22522 221.0
[M]- 548.22632 221.0
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.