CID 493207

4-nitro-7-[12-(4-nitro-2,1,3-benzoxadiazol-7-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecan-3-yl]-2,1,3-benzoxadiazole

Structural Information

Molecular Formula
C24H28N10O6
SMILES
C1C[N+]2(CCN1C3=CC=C(C4=NON=C34)[N+](=O)[O-])CC[N+]5(CCN(CC5)C6=CC=C(C7=NON=C67)[N+](=O)[O-])CC2
InChI
InChI=1S/C24H28N10O6/c35-31(36)19-3-1-17(21-23(19)27-39-25-21)29-5-9-33(10-6-29)13-15-34(16-14-33)11-7-30(8-12-34)18-2-4-20(32(37)38)24-22(18)26-40-28-24/h1-4H,5-16H2/q+2
InChIKey
OOZREDQJGBVVTL-UHFFFAOYSA-N
Compound name
4-nitro-7-[12-(4-nitro-2,1,3-benzoxadiazol-7-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-2,1,3-benzoxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

552.2193 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.22658 216.8
[M+Na]+ 575.20852 215.7
[M-H]- 551.21202 222.8
[M+NH4]+ 570.25312 213.2
[M+K]+ 591.18246 195.2
[M+H-H2O]+ 535.21656 211.3
[M+HCOO]- 597.21750 218.6
[M+CH3COO]- 611.23315 223.7
[M+Na-2H]- 573.19397 228.8
[M]+ 552.21875 204.7
[M]- 552.21985 204.7
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.