CID 16131306

Einecs 306-852-2

Structural Information

Molecular Formula
C59H28Br2N8O8
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NC4=NC(=NC(=N4)NC5=C6C(=C7C(=C5)C(=O)C8=C(N7)C=CC(=C8)Br)C(=O)C9=CC=CC=C9C6=O)NC1=C2C(=C3C(=C1)C(=O)C1=C(N3)C=CC(=C1)Br)C(=O)C1=CC=CC=C1C2=O
InChI
InChI=1S/C59H28Br2N8O8/c60-24-16-18-37-33(20-24)50(71)35-22-40(43-45(47(35)62-37)55(76)30-12-5-3-10-28(30)53(43)74)65-58-67-57(64-39-15-7-14-32-42(39)52(73)27-9-2-1-8-26(27)49(32)70)68-59(69-58)66-41-23-36-48(63-38-19-17-25(61)21-34(38)51(36)72)46-44(41)54(75)29-11-4-6-13-31(29)56(46)77/h1-23H,(H,62,71)(H,63,72)(H3,64,65,66,67,68,69)
InChIKey
NIZSTWDWXVSTHF-UHFFFAOYSA-N
Compound name
10-bromo-6-[[4-[(10-bromo-5,8,14-trioxo-13H-naphtho[2,3-c]acridin-6-yl)amino]-6-[(9,10-dioxoanthracen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-13H-naphtho[2,3-c]acridine-5,8,14-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1134.0397 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1135.0470 281.0
[M+Na]+ 1157.0289 289.9
[M-H]- 1133.0324 279.5
[M+NH4]+ 1152.0735 284.5
[M+K]+ 1173.0029 279.4
[M+H-H2O]+ 1117.0370 272.0
[M+HCOO]- 1179.0379 285.3
[M+CH3COO]- 1193.0536 287.0
[M+Na-2H]- 1155.0144 290.7
[M]+ 1134.0392 309.5
[M]- 1134.0402 309.5
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.