CID 496464

Nsc689712

Structural Information

Molecular Formula
C29H26ClN9O7
SMILES
CN1C2=C(C(=O)N(C1=O)C)[N+](=C3C(=N2)N(C(=O)N(C3=O)C)CC(=O)NCCNC4=C5C=C(C=CC5=NC6=C4C=CC(=C6)Cl)OC)[O-]
InChI
InChI=1S/C29H26ClN9O7/c1-35-24-22(26(41)36(2)28(35)43)39(45)23-25(34-24)38(29(44)37(3)27(23)42)13-20(40)31-9-10-32-21-16-7-5-14(30)11-19(16)33-18-8-6-15(46-4)12-17(18)21/h5-8,11-12H,9-10,13H2,1-4H3,(H,31,40)(H,32,33)
InChIKey
LFMBAQCARPEGEG-UHFFFAOYSA-N
Compound name
N-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethyl]-2-(3,7,9-trimethyl-5-oxido-2,4,6,8-tetraoxopyrimido[5,4-g]pteridin-5-ium-1-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

647.16437 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.17165 259.3
[M+Na]+ 670.15359 269.9
[M-H]- 646.15709 261.7
[M+NH4]+ 665.19819 253.6
[M+K]+ 686.12753 257.8
[M+H-H2O]+ 630.16163 247.9
[M+HCOO]- 692.16257 264.5
[M+CH3COO]- 706.17822 267.5
[M+Na-2H]- 668.13904 266.8
[M]+ 647.16382 269.0
[M]- 647.16492 269.0
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

No patent data available for this compound.