CID 478859

15-o-acetyl-3,5-o-dipropionoyl-7-o-nicotinoylmyrsinol

Structural Information

Molecular Formula
C34H41NO10
SMILES
CCC(=O)O[C@H]1[C@H](C[C@]2(C1[C@H](C34COC(C3C(C=C[C@H]4OC(=O)C5=CN=CC=C5)C(=C)C)(C2=O)C)OC(=O)CC)OC(=O)C)C
InChI
InChI=1S/C34H41NO10/c1-8-24(37)43-27-19(5)15-34(45-20(6)36)26(27)29(44-25(38)9-2)33-17-41-32(7,31(34)40)28(33)22(18(3)4)12-13-23(33)42-30(39)21-11-10-14-35-16-21/h10-14,16,19,22-23,26-29H,3,8-9,15,17H2,1-2,4-7H3/t19-,22?,23+,26?,27-,28?,29+,32?,33?,34+/m0/s1
InChIKey
PFKLAHVLCZSMBB-VHQIAQNZSA-N
Compound name
[(2R,4S,5S,7R,14R)-7-acetyloxy-5,9-dimethyl-8-oxo-2,4-di(propanoyloxy)-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

623.2731 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.28038 238.7
[M+Na]+ 646.26232 241.0
[M-H]- 622.26582 247.1
[M+NH4]+ 641.30692 248.5
[M+K]+ 662.23626 243.7
[M+H-H2O]+ 606.27036 234.1
[M+HCOO]- 668.27130 244.1
[M+CH3COO]- 682.28695 262.7
[M+Na-2H]- 644.24777 232.4
[M]+ 623.27255 243.5
[M]- 623.27365 243.5
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.