CID 391704

Nsc691247

Structural Information

Molecular Formula
C24H26N5O3S
SMILES
CC1=C2C(=CC=C1)C(=C3C=CC=C(C3=N2)C(=O)NCC[N+](C)(C)CC4=CC=C(S4)[N+](=O)[O-])N
InChI
InChI=1S/C24H25N5O3S/c1-15-6-4-7-17-21(25)18-8-5-9-19(23(18)27-22(15)17)24(30)26-12-13-29(2,3)14-16-10-11-20(33-16)28(31)32/h4-11H,12-14H2,1-3H3,(H2-,25,26,27,30)/p+1
InChIKey
ZRUCMDVGLVKKHQ-UHFFFAOYSA-O
Compound name
2-[(9-amino-5-methylacridine-4-carbonyl)amino]ethyl-dimethyl-[(5-nitrothiophen-2-yl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

464.17563 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.18291 205.5
[M+Na]+ 487.16485 209.5
[M-H]- 463.16835 213.3
[M+NH4]+ 482.20945 214.7
[M+K]+ 503.13879 194.4
[M+H-H2O]+ 447.17289 203.0
[M+HCOO]- 509.17383 222.7
[M+CH3COO]- 523.18948 231.0
[M+Na-2H]- 485.15030 214.5
[M]+ 464.17508 206.4
[M]- 464.17618 206.4
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

No patent data available for this compound.