CID 56841965

Dtxsid90884073

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 262.8
[M+Na]+ 1058.1624 277.7
[M-H]- 1034.1659 267.9
[M+NH4]+ 1053.2070 270.7
[M+K]+ 1074.1364 268.9
[M+H-H2O]+ 1018.1705 253.1
[M+HCOO]- 1080.1714 271.7
[M+CH3COO]- 1094.1871 274.1
[M+Na-2H]- 1056.1479 273.6
[M]+ 1035.1727 307.7
[M]- 1035.1737 307.7
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.