CID 478858

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

Structural Information

Molecular Formula
C36H45NO10
SMILES
CCCC(=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)CCC)OC(=O)C)C
InChI
InChI=1S/C36H45NO10/c1-8-11-26(39)45-29-21(5)17-36(47-22(6)38)28(29)31(46-27(40)12-9-2)35-19-43-34(7,33(36)42)30(35)24(20(3)4)14-15-25(35)44-32(41)23-13-10-16-37-18-23/h10,13-16,18,21,24-25,28-31H,3,8-9,11-12,17,19H2,1-2,4-7H3/t21-,24?,25+,28?,29-,30?,31+,34?,35?,36+/m0/s1
InChIKey
OKKRJJBVQCDYGQ-HKMHIONNSA-N
Compound name
[(2R,4S,5S,7R,14R)-7-acetyloxy-2,4-di(butanoyloxy)-5,9-dimethyl-8-oxo-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

651.3043 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.31158 246.8
[M+Na]+ 674.29352 248.1
[M-H]- 650.29702 254.6
[M+NH4]+ 669.33812 255.3
[M+K]+ 690.26746 250.5
[M+H-H2O]+ 634.30156 241.8
[M+HCOO]- 696.30250 251.4
[M+CH3COO]- 710.31815 267.7
[M+Na-2H]- 672.27897 239.6
[M]+ 651.30375 252.0
[M]- 651.30485 252.0
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.