CID 20715243

157367-45-8

Structural Information

Molecular Formula
C62H82N16O4
SMILES
CCN(CC)CCCNC1=NC(=NC(=N1)NC2=C3C(=C(C=C2)C4=C5C(=C(C=C4)NC6=NC(=NC(=N6)NCCCN(CC)CC)NCCCN(CC)CC)C(=O)C7=CC=CC=C7C5=O)C(=O)C8=CC=CC=C8C3=O)NCCCN(CC)CC
InChI
InChI=1S/C62H82N16O4/c1-9-75(10-2)37-21-33-63-57-69-58(64-34-22-38-76(11-3)12-4)72-61(71-57)67-47-31-29-41(49-51(47)55(81)45-27-19-17-25-43(45)53(49)79)42-30-32-48(52-50(42)54(80)44-26-18-20-28-46(44)56(52)82)68-62-73-59(65-35-23-39-77(13-5)14-6)70-60(74-62)66-36-24-40-78(15-7)16-8/h17-20,25-32H,9-16,21-24,33-40H2,1-8H3,(H3,63,64,67,69,71,72)(H3,65,66,68,70,73,74)
InChIKey
MZLOLIIBMRZBTH-UHFFFAOYSA-N
Compound name
1-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-4-[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

1114.6705 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1115.6778 316.0
[M+Na]+ 1137.6597 322.2
[M-H]- 1113.6632 309.9
[M+NH4]+ 1132.7043 317.9
[M+K]+ 1153.6337 309.5
[M+H-H2O]+ 1097.6678 295.9
[M+HCOO]- 1159.6687 317.5
[M+CH3COO]- 1173.6844 318.9
[M+Na-2H]- 1135.6452 342.9
[M]+ 1114.6700 358.0
[M]- 1114.6710 358.0
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