CID 16131284

Einecs 281-466-4

Structural Information

Molecular Formula
C52H26BrN7O7
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=CC=CC2=C1C(=O)C1=CC=CC=C1C2=O
InChI
InChI=1S/C52H26BrN7O7/c53-23-19-20-34-32(21-23)45(63)33-22-37(40-41(42(33)54-34)49(67)29-14-6-5-13-28(29)48(40)66)57-52-59-50(55-35-17-7-15-30-38(35)46(64)26-11-3-1-9-24(26)43(30)61)58-51(60-52)56-36-18-8-16-31-39(36)47(65)27-12-4-2-10-25(27)44(31)62/h1-22H,(H,54,63)(H3,55,56,57,58,59,60)
InChIKey
LHPYJXQUACOTLP-UHFFFAOYSA-N
Compound name
6-[[4,6-bis[(9,10-dioxoanthracen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-10-bromo-13H-naphtho[2,3-c]acridine-5,8,14-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

939.1077 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 940.11498 265.6
[M+Na]+ 962.09692 275.8
[M-H]- 938.10042 263.1
[M+NH4]+ 957.14152 269.5
[M+K]+ 978.07086 263.5
[M+H-H2O]+ 922.10496 252.4
[M+HCOO]- 984.10590 270.7
[M+CH3COO]- 998.12155 273.3
[M+Na-2H]- 960.08237 278.8
[M]+ 939.10715 299.6
[M]- 939.10825 299.6
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.