CID 493199

5-methyl-7-[3-(5-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-3-ium-7-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecan-12-yl]-1-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium

Structural Information

Molecular Formula
C22H30N12O4
SMILES
CC1=NC2=NO[N+](=C2C(=N1)N3CC[N+]4(CC3)CC[N+]5(CCN(CC5)C6=NC(=NC7=[N+](ON=C67)[O-])C)CC4)[O-]
InChI
InChI=1S/C22H30N12O4/c1-15-23-19-18(31(35)38-28-19)22(26-15)30-5-9-34(10-6-30)13-11-33(12-14-34)7-3-29(4-8-33)20-17-21(25-16(2)24-20)32(36)37-27-17/h3-14H2,1-2H3/q+2
InChIKey
JKOWRQVHQWSCKO-UHFFFAOYSA-N
Compound name
5-methyl-7-[3-(5-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-3-ium-7-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-12-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

526.2513 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.25858 223.4
[M+Na]+ 549.24052 226.8
[M-H]- 525.24402 224.9
[M+NH4]+ 544.28512 217.3
[M+K]+ 565.21446 203.5
[M+H-H2O]+ 509.24856 216.2
[M+HCOO]- 571.24950 218.7
[M+CH3COO]- 585.26515 217.7
[M+Na-2H]- 547.22597 231.5
[M]+ 526.25075 211.0
[M]- 526.25185 211.0
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.