CID 493200

5-methyl-7-[4-(5-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-3-ium-7-yl)-4,14-diaza-7,10-diazoniadispiro[6.2.6^{10}.2^{7}]octadecan-14-yl]-1-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium

Structural Information

Molecular Formula
C24H34N12O4
SMILES
CC1=NC2=NO[N+](=C2C(=N1)N3CCC[N+]4(CC3)CC[N+]5(CCCN(CC5)C6=NC(=NC7=[N+](ON=C67)[O-])C)CC4)[O-]
InChI
InChI=1S/C24H34N12O4/c1-17-25-21-20(33(37)40-30-21)24(28-17)32-6-4-10-36(12-8-32)15-13-35(14-16-36)9-3-5-31(7-11-35)22-19-23(27-18(2)26-22)34(38)39-29-19/h3-16H2,1-2H3/q+2
InChIKey
AKRJGAMKUTYLFY-UHFFFAOYSA-N
Compound name
5-methyl-7-[4-(5-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-3-ium-7-yl)-4,14-diaza-7,10-diazoniadispiro[6.2.610.27]octadecan-14-yl]-1-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

554.2826 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.28988 231.7
[M+Na]+ 577.27182 238.8
[M-H]- 553.27532 236.3
[M+NH4]+ 572.31642 227.5
[M+K]+ 593.24576 219.5
[M+H-H2O]+ 537.27986 217.6
[M+HCOO]- 599.28080 229.1
[M+CH3COO]- 613.29645 225.7
[M+Na-2H]- 575.25727 235.9
[M]+ 554.28205 219.0
[M]- 554.28315 219.0
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.