CID 91668043

Benzamide, n,n'-(5,13,14,15,20,28,29,30-octahydro-5,13,15,20,28,30-hexaoxodinaphtho(2,3-i:2',3'-i')dibenz(3,4:7,8)anthra(1,9-ab:5,10-a'b')dicarbazole-6,21-diyl)bis-

Structural Information

Molecular Formula
C70H34N4O8
SMILES
C1=CC=C(C=C1)C(=O)NC2=C3C(=C4C(=C2)C5=CC6=C7C8=CC=CC=C8C(=O)C9=C1C(=CC(=C79)C2=C6C(=C5N4)C(=O)C4=CC=CC=C42)C2=CC(=C4C(=C2N1)C(=O)C1=CC=CC=C1C4=O)NC(=O)C1=CC=CC=C1)C(=O)C1=CC=CC=C1C3=O
InChI
InChI=1S/C70H34N4O8/c75-63-37-23-11-13-25-39(37)67(79)57-53(63)47(71-69(81)31-15-3-1-4-16-31)29-43-41-27-45-49-33-19-7-10-22-36(33)66(78)56-52(49)46(50-34-20-8-9-21-35(34)65(77)55(51(45)50)59(41)73-61(43)57)28-42-44-30-48(72-70(82)32-17-5-2-6-18-32)54-58(62(44)74-60(42)56)68(80)40-26-14-12-24-38(40)64(54)76/h1-30,73-74H,(H,71,81)(H,72,82)
InChIKey
NPXGGKISYAQWGN-UHFFFAOYSA-N
Compound name
N-(52-benzamido-9,15,22,37,43,50-hexaoxo-12,40-diazapentadecacyclo[28.26.1.12,10.03,8.011,27.013,26.014,23.016,21.031,36.038,57.039,55.041,54.042,51.044,49.029,58]octapentaconta-1(57),2(58),3,5,7,10,13,16,18,20,23,25,27,29,31,33,35,38,41,44,46,48,51,53,55-pentacosaen-24-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1058.2377 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1059.2450 282.3
[M+Na]+ 1081.2269 296.1
[M-H]- 1057.2304 288.0
[M+NH4]+ 1076.2715 290.0
[M+K]+ 1097.2009 289.4
[M+H-H2O]+ 1041.2350 274.2
[M+HCOO]- 1103.2359 290.6
[M+CH3COO]- 1117.2516 292.4
[M+Na-2H]- 1079.2124 292.6
[M]+ 1058.2372 325.5
[M]- 1058.2382 325.5
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

No patent data available for this compound.