CID 165413914

[(1s,2s,4r,5s,6s,10s,11r,12r,14r,15r)-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-14-isopropenyl-8,12-dimethyl-7-oxo-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] benzoate

Structural Information

Molecular Formula
C27H32O9
SMILES
C[C@@H]1C[C@]([C@@H]([C@H]2[C@]1([C@@H]3C=C(C(=O)[C@]3([C@@H]([C@@]4([C@H]2O4)CO)O)O)C)O)OC(=O)C5=CC=CC=C5)(C(=C)C)O
InChI
InChI=1S/C27H32O9/c1-13(2)24(32)11-15(4)26(33)17-10-14(3)19(29)27(17,34)23(31)25(12-28)21(36-25)18(26)20(24)35-22(30)16-8-6-5-7-9-16/h5-10,15,17-18,20-21,23,28,31-34H,1,11-12H2,2-4H3/t15-,17+,18-,20-,21+,23-,24-,25+,26+,27-/m1/s1
InChIKey
NVHSRAMTLCVBFG-KXADEHBUSA-N
Compound name
[(1S,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.20462 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.21190 205.4
[M+Na]+ 523.19384 212.4
[M-H]- 499.19734 210.1
[M+NH4]+ 518.23844 215.0
[M+K]+ 539.16778 213.2
[M+H-H2O]+ 483.20188 204.6
[M+HCOO]- 545.20282 207.3
[M+CH3COO]- 559.21847 235.1
[M+Na-2H]- 521.17929 206.3
[M]+ 500.20407 208.8
[M]- 500.20517 208.8
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.