CID 71301163

5,9,14,18-anthrazinetetrone, 8,17-diamino-7,16-dichloro-6,15-dihydro-

Structural Information

Molecular Formula
C28H14Cl2N4O4
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C(=C3N)Cl)NC5=C(N4)C(=C(C6=C5C(=O)C7=CC=CC=C7C6=O)N)Cl
InChI
InChI=1S/C28H14Cl2N4O4/c29-17-19(31)13-15(27(37)11-7-3-1-5-9(11)25(13)35)21-23(17)34-22-16-14(20(32)18(30)24(22)33-21)26(36)10-6-2-4-8-12(10)28(16)38/h1-8,33-34H,31-32H2
InChIKey
NBIFYLJANSMWOZ-UHFFFAOYSA-N
Compound name
14,29-diamino-15,30-dichloro-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.0392 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.04648 223.2
[M+Na]+ 563.02842 240.1
[M-H]- 539.03192 228.0
[M+NH4]+ 558.07302 231.4
[M+K]+ 579.00236 231.2
[M+H-H2O]+ 523.03646 212.5
[M+HCOO]- 585.03740 228.9
[M+CH3COO]- 599.05305 230.8
[M+Na-2H]- 561.01387 230.1
[M]+ 540.03865 232.3
[M]- 540.03975 232.3
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.