CID 165413738

[(1r,2r,6s,7s,8r,10s,11s,12r,16s,17r,18r)-6,7-dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 2-methylpropanoate

Structural Information

Molecular Formula
C31H36O10
SMILES
C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C(C)C
InChI
InChI=1S/C31H36O10/c1-14(2)25(34)37-22-17(6)30-19-12-16(5)21(33)28(19,36)26(35)27(13-32)23(38-27)20(30)24-29(22,15(3)4)40-31(39-24,41-30)18-10-8-7-9-11-18/h7-12,14,17,19-20,22-24,26,32,35-36H,3,13H2,1-2,4-6H3/t17-,19-,20+,22-,23+,24-,26-,27+,28-,29+,30+,31?/m1/s1
InChIKey
JGWPUKKXUOOCAI-BBDAKVPHSA-N
Compound name
[(1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.23083 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.23811 210.8
[M+Na]+ 591.22005 218.0
[M-H]- 567.22355 218.4
[M+NH4]+ 586.26465 220.3
[M+K]+ 607.19399 220.4
[M+H-H2O]+ 551.22809 209.7
[M+HCOO]- 613.22903 205.9
[M+CH3COO]- 627.24468 216.8
[M+Na-2H]- 589.20550 213.0
[M]+ 568.23028 220.1
[M]- 568.23138 220.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.