CID 90474844

Einecs 227-949-5

Structural Information

Molecular Formula
C64H34N4O8
SMILES
C1=CC=C(C=C1)C(=O)NC2=C3C(=C(C=C2)NC4=C5C=CC=C6C5=C7C(=C4)C(=O)C8=CC=CC9=C(C=C(C7=C98)C6=O)NC1=C2C(=C(C=C1)NC(=O)C1=CC=CC=C1)C(=O)C1=CC=CC=C1C2=O)C(=O)C1=CC=CC=C1C3=O
InChI
InChI=1S/C64H34N4O8/c69-57-40-24-12-22-38-48(66-44-26-28-46(68-64(76)32-15-5-2-6-16-32)56-54(44)60(72)34-18-8-10-20-36(34)62(56)74)30-42-52(50(38)40)51-41(57)29-47(37-21-11-23-39(49(37)51)58(42)70)65-43-25-27-45(67-63(75)31-13-3-1-4-14-31)55-53(43)59(71)33-17-7-9-19-35(33)61(55)73/h1-30,65-66H,(H,67,75)(H,68,76)
InChIKey
OOBLPEMDRSTPAM-UHFFFAOYSA-N
Compound name
N-[4-[[18-[(4-benzamido-9,10-dioxoanthracen-1-yl)amino]-12,22-dioxo-9-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaenyl]amino]-9,10-dioxoanthracen-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

986.2377 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 987.24498 284.0
[M+Na]+ 1009.2269 295.9
[M-H]- 985.23042 288.9
[M+NH4]+ 1004.2715 291.1
[M+K]+ 1025.2009 286.8
[M+H-H2O]+ 969.23496 272.4
[M+HCOO]- 1031.2359 291.8
[M+CH3COO]- 1045.2516 293.8
[M+Na-2H]- 1007.2124 306.7
[M]+ 986.23715 329.6
[M]- 986.23825 329.6
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

patents stripe