CID 16131263

Einecs 272-427-2

Structural Information

Molecular Formula
C61H37N5O7
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)NC(=O)C5=CC=C(C=C5)C6=CC=C(C=C6)N=NC7=CC=C(C=C7)C8=CC=C(C=C8)C(=O)NC9=CC=CC1=C9C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C61H37N5O7/c67-55-44-11-4-5-12-45(44)56(68)52-46(55)13-6-16-49(52)63-60(72)40-23-19-35(20-24-40)37-27-31-42(32-28-37)65-66-43-33-29-38(30-34-43)36-21-25-41(26-22-36)61(73)64-51-18-8-15-48-54(51)58(70)47-14-7-17-50(53(47)57(48)69)62-59(71)39-9-2-1-3-10-39/h1-34H,(H,62,71)(H,63,72)(H,64,73)
InChIKey
NNTKWSQGSXAZPC-UHFFFAOYSA-N
Compound name
4-[4-[[4-[4-[(5-benzamido-9,10-dioxoanthracen-1-yl)carbamoyl]phenyl]phenyl]diazenyl]phenyl]-N-(9,10-dioxoanthracen-1-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

951.2693 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 952.27658 285.0
[M+Na]+ 974.25852 297.2
[M-H]- 950.26202 291.0
[M+NH4]+ 969.30312 292.2
[M+K]+ 990.23246 285.8
[M+H-H2O]+ 934.26656 266.0
[M+HCOO]- 996.26750 292.7
[M+CH3COO]- 1010.2832 294.9
[M+Na-2H]- 972.24397 313.4
[M]+ 951.26875 334.1
[M]- 951.26985 334.1
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.