CID 91668043

72187-38-3

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 288.4
[M+Na]+ 1081.2269 295.6
[M+NH4]+ 1076.2715 293.7
[M+K]+ 1097.2009 299.9
[M-H]- 1057.2304 293.5
[M+Na-2H]- 1079.2124 302.4
[M]+ 1058.2372 292.9
[M]- 1058.2382 292.9
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.