CID 90474844

Vat black 29

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 288.5
[M+Na]+ 1009.2269 294.3
[M+NH4]+ 1004.2715 293.5
[M+K]+ 1025.2009 298.0
[M-H]- 985.23042 291.9
[M+Na-2H]- 1007.2124 308.7
[M]+ 986.23715 292.5
[M]- 986.23825 292.5
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