CID 497922

[acetoxymethyl-dimethyl-methylene-(pyrazine-2-carbonyloxy)[?]yl] pyrazine-2-carboxylate

Structural Information

Molecular Formula
C32H38N4O6
SMILES
CC(=O)OC[C@]1([C@@H](CC[C@@]2(C1C[C@@H]([C@]34[C@H]2CC[C@@H](C3)C(=C)C4)OC(=O)C5=NC=CN=C5)C)OC(=O)C6=NC=CN=C6)C
InChI
InChI=1S/C32H38N4O6/c1-19-14-32-15-21(19)5-6-24(32)30(3)8-7-26(41-28(38)22-16-33-9-11-35-22)31(4,18-40-20(2)37)25(30)13-27(32)42-29(39)23-17-34-10-12-36-23/h9-12,16-17,21,24-27H,1,5-8,13-15,18H2,2-4H3/t21-,24-,25?,26+,27-,30-,31+,32-/m0/s1
InChIKey
UKWNUPXFRKNHJH-VCUVTNFKSA-N
Compound name
[(1R,2S,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-5,9-dimethyl-14-methylidene-2-(pyrazine-2-carbonyloxy)-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] pyrazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

574.2791 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.28638 236.0
[M+Na]+ 597.26832 237.7
[M-H]- 573.27182 239.2
[M+NH4]+ 592.31292 242.9
[M+K]+ 613.24226 233.9
[M+H-H2O]+ 557.27636 221.5
[M+HCOO]- 619.27730 236.5
[M+CH3COO]- 633.29295 238.3
[M+Na-2H]- 595.25377 232.9
[M]+ 574.27855 234.1
[M]- 574.27965 234.1
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.