CID 44147247

71156-05-3

Structural Information

Molecular Formula
C38H68N8O2
SMILES
C[N+](C)(C)CCCNC1=C2C(=C(C=C1)NCCC[N+](C)(C)C)C(=O)C3=C(C=CC(=C3C2=O)NCCC[N+](C)(C)C)NCCC[N+](C)(C)C
InChI
InChI=1S/C38H66N8O2/c1-43(2,3)25-13-21-39-29-17-18-30(40-22-14-26-44(4,5)6)34-33(29)37(47)35-31(41-23-15-27-45(7,8)9)19-20-32(36(35)38(34)48)42-24-16-28-46(10,11)12/h17-20H,13-16,21-28H2,1-12H3,(H2-2,39,40,41,42,47,48)/q+2/p+2
InChIKey
XCTGJPRPOPCYEQ-UHFFFAOYSA-P
Compound name
3-[[9,10-dioxo-4,5,8-tris[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

668.5465 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.55378 289.9
[M+Na]+ 691.53572 292.2
[M+NH4]+ 686.58032 294.9
[M+K]+ 707.50966 292.8
[M-H]- 667.53922 285.4
[M+Na-2H]- 689.52117 276.4
[M]+ 668.54595 290.0
[M]- 668.54705 290.0
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