CID 493197

(6-chloro-5-nitropyrimidin-4-yl){12-[(6-chloro-5-nitropyrimidin-4-yl)amino]-3,6,9,12-tetraazadispiro[5.2.5.2]hexadec-3-yl}amine

Structural Information

Molecular Formula
C20H28Cl2N12O4
SMILES
C1C[N+]2(CCN1NC3=C(C(=NC=N3)Cl)[N+](=O)[O-])CC[N+]4(CCN(CC4)NC5=C(C(=NC=N5)Cl)[N+](=O)[O-])CC2
InChI
InChI=1S/C20H28Cl2N12O4/c21-17-15(31(35)36)19(25-13-23-17)27-29-1-5-33(6-2-29)9-11-34(12-10-33)7-3-30(4-8-34)28-20-16(32(37)38)18(22)24-14-26-20/h13-14H,1-12H2,(H,23,25,27)(H,24,26,28)/q+2
InChIKey
MXTHDYJPPLIRPJ-UHFFFAOYSA-N
Compound name
3-N,12-N-bis(6-chloro-5-nitropyrimidin-4-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane-3,12-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

570.17334 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.18062 208.9
[M+Na]+ 593.16256 204.9
[M-H]- 569.16606 208.6
[M+NH4]+ 588.20716 203.2
[M+K]+ 609.13650 183.5
[M+H-H2O]+ 553.17060 204.6
[M+HCOO]- 615.17154 204.2
[M+CH3COO]- 629.18719 226.7
[M+Na-2H]- 591.14801 223.7
[M]+ 570.17279 193.8
[M]- 570.17389 193.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.