CID 438896

Nsc683248

Structural Information

Molecular Formula
C36H40N6O6
SMILES
C[N+](C)(CCNC1=C2C(=C(C=C1)NCC[N+](C)(C)CC3=CC=C(C=C3)[N+](=O)[O-])C(=O)C4=CC=CC=C4C2=O)CC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C36H38N6O6/c1-41(2,23-25-9-13-27(14-10-25)39(45)46)21-19-37-31-17-18-32(34-33(31)35(43)29-7-5-6-8-30(29)36(34)44)38-20-22-42(3,4)24-26-11-15-28(16-12-26)40(47)48/h5-18H,19-24H2,1-4H3/p+2
InChIKey
GNWRWPOFZCATNN-UHFFFAOYSA-P
Compound name
2-[[4-[2-[dimethyl-[(4-nitrophenyl)methyl]azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethyl-[(4-nitrophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

652.3009 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.30818 249.9
[M+Na]+ 675.29012 244.9
[M-H]- 651.29362 259.1
[M+NH4]+ 670.33472 247.9
[M+K]+ 691.26406 223.9
[M+H-H2O]+ 635.29816 248.2
[M+HCOO]- 697.29910 265.7
[M+CH3COO]- 711.31475 258.7
[M+Na-2H]- 673.27557 264.1
[M]+ 652.30035 245.4
[M]- 652.30145 245.4
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

patents stripe