CID 164613050

Chembl4856947

Structural Information

Molecular Formula
C30H40O9
SMILES
C[C@H]([C@H]1C[C@@](C(=C)C(=O)O1)(C)O)[C@@]2(C[C@@H]([C@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=CC6)C)O5)C)O)OC(=O)C)O
InChI
InChI=1S/C30H40O9/c1-15(20-13-25(4,34)16(2)24(33)38-20)28(35)14-23(37-17(3)31)30(36)19-12-22-29(39-22)10-7-8-21(32)27(29,6)18(19)9-11-26(28,30)5/h7-8,15,18-20,22-23,34-36H,2,9-14H2,1,3-6H3/t15-,18+,19-,20-,22-,23+,25-,26-,27+,28-,29-,30-/m1/s1
InChIKey
VBZHDYQJWVIEHS-HTDSCEMCSA-N
Compound name
[(1S,2R,7S,9R,11R,12S,13S,15R,16R)-12,15-dihydroxy-15-[(1R)-1-[(2R,4R)-4-hydroxy-4-methyl-5-methylidene-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

544.2672 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.27448 215.9
[M+Na]+ 567.25642 222.8
[M-H]- 543.25992 221.3
[M+NH4]+ 562.30102 227.9
[M+K]+ 583.23036 224.8
[M+H-H2O]+ 527.26446 214.2
[M+HCOO]- 589.26540 210.3
[M+CH3COO]- 603.28105 247.9
[M+Na-2H]- 565.24187 217.4
[M]+ 544.26665 220.5
[M]- 544.26775 220.5
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.