CID 164608736

Chembl4847049

Structural Information

Molecular Formula
C30H38O9
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)C2=C[C@@H]([C@]3([C@@]2(CC[C@H]4[C@H]3C[C@H]([C@]56[C@@]4(C(=O)[C@H](C=C5)OO6)C)O)C)O)OC(=O)C)C
InChI
InChI=1S/C30H38O9/c1-14-11-22(37-26(34)15(14)2)16(3)19-13-24(36-17(4)31)30(35)20-12-23(32)29-10-8-21(38-39-29)25(33)28(29,6)18(20)7-9-27(19,30)5/h8,10,13,16,18,20-24,32,35H,7,9,11-12H2,1-6H3/t16-,18-,20+,21-,22+,23+,24-,27+,28-,29-,30+/m0/s1
InChIKey
GRYHZOQPGFHYQF-BJTOZDDNSA-N
Compound name
[(1R,2R,4R,5S,6S,9R,12S,13R,15S)-8-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,5-dihydroxy-9,13-dimethyl-14-oxo-16,17-dioxapentacyclo[13.2.2.01,13.04,12.05,9]nonadeca-7,18-dien-6-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

542.2516 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.25888 215.5
[M+Na]+ 565.24082 219.0
[M-H]- 541.24432 216.7
[M+NH4]+ 560.28542 230.1
[M+K]+ 581.21476 219.6
[M+H-H2O]+ 525.24886 206.7
[M+HCOO]- 587.24980 207.5
[M+CH3COO]- 601.26545 219.6
[M+Na-2H]- 563.22627 218.1
[M]+ 542.25105 220.4
[M]- 542.25215 220.4
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.