CID 16206040

94160-37-9

Structural Information

Molecular Formula
C31H31FN6O5
SMILES
CCCCN(CCCC)C1=NC(=NC(=N1)F)OC2=CC=C(C=C2)C3=CC(=C4C(=C3N)C(=O)C5=C(C=CC(=C5C4=O)N)O)O
InChI
InChI=1S/C31H31FN6O5/c1-3-5-13-38(14-6-4-2)30-35-29(32)36-31(37-30)43-17-9-7-16(8-10-17)18-15-21(40)24-25(26(18)34)28(42)23-20(39)12-11-19(33)22(23)27(24)41/h7-12,15,39-40H,3-6,13-14,33-34H2,1-2H3
InChIKey
QHZWNQUCVXXIES-UHFFFAOYSA-N
Compound name
1,5-diamino-2-[4-[[4-(dibutylamino)-6-fluoro-1,3,5-triazin-2-yl]oxy]phenyl]-4,8-dihydroxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.234 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.24128 248.7
[M+Na]+ 609.22322 255.4
[M-H]- 585.22672 253.3
[M+NH4]+ 604.26782 247.7
[M+K]+ 625.19716 249.0
[M+H-H2O]+ 569.23126 234.0
[M+HCOO]- 631.23220 260.5
[M+CH3COO]- 645.24785 271.8
[M+Na-2H]- 607.20867 246.3
[M]+ 586.23345 250.8
[M]- 586.23455 250.8
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.