CID 133065706

Benzamide, n,n'-(5,13,14,15,20,28,29,30-octahydro-5,13,15,20,28,30-hexaoxobenzo(4,5)naphth(2''',3''':6'',7'')indolo(3'',2'':4',5')aceanthryleno(1',2':2,3)indeno(7,1-ab)naphtho(2,3-i)carbazole-4,19-diyl)bis-

Structural Information

Molecular Formula
C72H34N4O8
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C5=C(C=C4)C6=CC7=C8C9=C1C(=C8C2=C7C(=C6N5)C(=O)C3=CC=CC=C32)C=C2C3=C(C4=C(C=C3)C(=O)C3=C(C4=O)C=CC=C3NC(=O)C3=CC=CC=C3)NC2=C1C(=O)C1=CC=CC=C19
InChI
InChI=1S/C72H34N4O8/c77-65-37-19-9-7-17-33(37)51-54-46-30-44-36-26-28-42-58(70(82)40-22-12-24-48(50(40)68(42)80)74-72(84)32-15-5-2-6-16-32)62(36)76-64(44)60-56(46)52(34-18-8-10-20-38(34)66(60)78)53(54)45-29-43-35-25-27-41-57(61(35)75-63(43)59(65)55(45)51)69(81)39-21-11-23-47(49(39)67(41)79)73-71(83)31-13-3-1-4-14-31/h1-30,75-76H,(H,73,83)(H,74,84)
InChIKey
XMKDRPQRYKYVLY-UHFFFAOYSA-N
Compound name
N-(50-benzamido-10,16,23,39,45,52-hexaoxo-13,42-diazahexadecacyclo[30.26.1.13,11.02,31.04,9.012,28.014,27.015,24.017,22.033,38.040,59.041,57.043,56.044,53.046,51.030,60]hexaconta-1,3(60),4,6,8,11,14(27),15(24),17(22),18,20,25,28,30,32(59),33,35,37,40,43(56),44(53),46(51),47,49,54,57-hexacosaen-21-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1082.2377 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1083.2450 281.0
[M+Na]+ 1105.2269 296.9
[M-H]- 1081.2304 289.5
[M+NH4]+ 1100.2715 290.2
[M+K]+ 1121.2009 292.9
[M+H-H2O]+ 1065.2350 274.4
[M+HCOO]- 1127.2359 290.6
[M+CH3COO]- 1141.2516 292.2
[M+Na-2H]- 1103.2124 287.5
[M]+ 1082.2372 325.5
[M]- 1082.2382 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.