CID 56841965

4465-47-8

Structural Information

Molecular Formula
C63H30ClN5O9
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C5=C(C=C4)C6=C(N5)C=C7C(=C6Cl)NC8=C9C(=C1C(=C8C7=O)C2=C(N1)C1=C(C=C2)C(=O)C2=C(C1=O)C=CC=C2NC(=O)C1=CC=CC=C1)C(=O)C1=CC=CC=C1C9=O
InChI
InChI=1S/C63H30ClN5O9/c64-49-40-30-21-23-34-44(59(74)32-17-9-19-37(41(32)57(34)72)66-62(77)26-11-3-1-4-12-26)50(30)65-39(40)25-36-52(49)69-54-46(61(36)76)43-31-22-24-35-45(51(31)68-53(43)47-48(54)56(71)29-16-8-7-15-28(29)55(47)70)60(75)33-18-10-20-38(42(33)58(35)73)67-63(78)27-13-5-2-6-14-27/h1-25,65,68H,(H,66,77)(H,67,78)(H,69,76)
InChIKey
KROATVZYYAHFJX-UHFFFAOYSA-N
Compound name
N-(9-benzamido-32-chloro-7,14,20,27,38,45,52-heptaoxo-17,30,48-triazatridecacyclo[27.23.0.02,18.03,16.06,15.08,13.019,28.021,26.031,51.033,49.034,47.037,46.039,44]dopentaconta-1,3(16),4,6(15),8(13),9,11,18,21,23,25,28,31,33(49),34(47),35,37(46),39(44),40,42,50-henicosaen-40-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1035.1732 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1036.1805 271.6
[M+Na]+ 1058.1624 279.4
[M+NH4]+ 1053.2070 277.5
[M+K]+ 1074.1364 283.9
[M-H]- 1034.1659 276.8
[M+Na-2H]- 1056.1479 287.2
[M]+ 1035.1727 276.4
[M]- 1035.1737 276.4
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.