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]+ 575.286376 236.0
[M+Na]+ 597.268318 237.7
[M-H]- 573.271824 239.2
[M+NH4]+ 592.312923 242.9
[M+K]+ 613.242258 233.9
[M+H-H2O]+ 557.276360 221.5
[M+HCOO]- 619.277301 236.5
[M+CH3COO]- 633.292951 238.3
[M+Na-2H]- 595.253766 232.9
[M]+ 574.27855142 234.1
[M]- 574.27964858 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.