CID 9553906

Einecs 280-590-6

Structural Information

Molecular Formula
C37H23N5O5
SMILES
C1=CC=C(C=C1)C(=O)NC2=C3C(=C(C(=C2)/C=N/N=C/C4=C(C5=C(C=C4)C(=O)C6=CC=CC=C6C5=O)N)N)C(=O)C7=CC=CC=C7C3=O
InChI
InChI=1S/C37H23N5O5/c38-31-20(14-15-26-28(31)34(44)23-11-5-4-10-22(23)33(26)43)17-40-41-18-21-16-27(42-37(47)19-8-2-1-3-9-19)29-30(32(21)39)36(46)25-13-7-6-12-24(25)35(29)45/h1-18H,38-39H2,(H,42,47)/b40-17+,41-18+
InChIKey
MPCJTVKCXGFKRM-QJCMXNLUSA-N
Compound name
N-[4-amino-3-[(E)-[(E)-(1-amino-9,10-dioxoanthracen-2-yl)methylidenehydrazinylidene]methyl]-9,10-dioxoanthracen-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

617.1699 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.17718 243.6
[M+Na]+ 640.15912 249.1
[M-H]- 616.16262 256.4
[M+NH4]+ 635.20372 247.0
[M+K]+ 656.13306 244.0
[M+H-H2O]+ 600.16716 228.5
[M+HCOO]- 662.16810 262.0
[M+CH3COO]- 676.18375 248.5
[M+Na-2H]- 638.14457 246.5
[M]+ 617.16935 242.9
[M]- 617.17045 242.9
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.