CID 478857

15-o-acetyl-3-o-butanoyl-5-o-propionoyl-7-o-nicotinoylmyrsinol

Structural Information

Molecular Formula
C35H43NO10
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)CC)OC(=O)C)C
InChI
InChI=1S/C35H43NO10/c1-8-11-26(39)44-28-20(5)16-35(46-21(6)37)27(28)30(45-25(38)9-2)34-18-42-33(7,32(35)41)29(34)23(19(3)4)13-14-24(34)43-31(40)22-12-10-15-36-17-22/h10,12-15,17,20,23-24,27-30H,3,8-9,11,16,18H2,1-2,4-7H3/t20-,23?,24+,27?,28-,29?,30+,33?,34?,35+/m0/s1
InChIKey
IIMSBQLKYAMJHZ-PIHXJWIASA-N
Compound name
[(2R,4S,5S,7R,14R)-7-acetyloxy-4-butanoyloxy-5,9-dimethyl-8-oxo-2-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

637.2887 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.29598 242.8
[M+Na]+ 660.27792 244.5
[M-H]- 636.28142 250.9
[M+NH4]+ 655.32252 251.9
[M+K]+ 676.25186 247.1
[M+H-H2O]+ 620.28596 238.0
[M+HCOO]- 682.28690 247.8
[M+CH3COO]- 696.30255 265.2
[M+Na-2H]- 658.26337 236.0
[M]+ 637.28815 247.7
[M]- 637.28925 247.7
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.