CID 164614692

Chembl4857443

Structural Information

Molecular Formula
C30H38O10
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@]67[C@@]5(C(=O)[C@H](C=C6)OO7)C)O)C)O)OC(=O)C)C
InChI
InChI=1S/C30H38O10/c1-13-11-20(37-25(34)14(13)2)15(3)30-24(38-30)23(36-16(4)31)29(35)18-12-21(32)28-10-8-19(39-40-28)22(33)27(28,6)17(18)7-9-26(29,30)5/h8,10,15,17-21,23-24,32,35H,7,9,11-12H2,1-6H3/t15-,17+,18-,19+,20-,21-,23+,24+,26+,27+,28+,29-,30+/m1/s1
InChIKey
UMKFPSOCMNHMRG-JLMBNDLYSA-N
Compound name
[(1R,2R,4R,5S,6S,7S,9R,10S,13S,14R,16S)-9-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,5-dihydroxy-10,14-dimethyl-15-oxo-8,17,18-trioxahexacyclo[14.2.2.01,14.04,13.05,10.07,9]icos-19-en-6-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

558.2465 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.25378 208.0
[M+Na]+ 581.23572 213.3
[M-H]- 557.23922 210.1
[M+NH4]+ 576.28032 218.2
[M+K]+ 597.20966 216.8
[M+H-H2O]+ 541.24376 200.4
[M+HCOO]- 603.24470 194.4
[M+CH3COO]- 617.26035 211.9
[M+Na-2H]- 579.22117 212.6
[M]+ 558.24595 218.2
[M]- 558.24705 218.2
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.