CID 10256859

Chembl3986931

Structural Information

Molecular Formula
C30H40O9
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@@]23[C@@H](O2)[C@@H]([C@]4([C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@]6([C@@]5(C(=O)C=CC6)C)O)O)C)O)OC(=O)C)C
InChI
InChI=1S/C30H40O9/c1-14-12-20(38-25(34)15(14)2)16(3)30-24(39-30)23(37-17(4)31)29(36)19-13-22(33)28(35)10-7-8-21(32)27(28,6)18(19)9-11-26(29,30)5/h7-8,16,18-20,22-24,33,35-36H,9-13H2,1-6H3/t16-,18+,19-,20-,22-,23+,24+,26+,27+,28+,29-,30+/m1/s1
InChIKey
XIINLGCQYPFDPD-GCGXNVHFSA-N
Compound name
[(1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16,17-trihydroxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1
Patents

544.2672 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.27448 218.4
[M+Na]+ 567.25642 225.9
[M-H]- 543.25992 223.8
[M+NH4]+ 562.30102 229.3
[M+K]+ 583.23036 227.1
[M+H-H2O]+ 527.26446 216.2
[M+HCOO]- 589.26540 213.8
[M+CH3COO]- 603.28105 249.7
[M+Na-2H]- 565.24187 219.1
[M]+ 544.26665 224.4
[M]- 544.26775 224.4
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.