CID 56842567

Einecs 283-172-1

Structural Information

Molecular Formula
C56H28N4O8
SMILES
C1C(=O)C=C2C=C3C=CC4=C5C6=C7C(=O)CC8=C(C7=NC6=C9C=C6C=CC(=O)C(=C6C=C9C5=NC4=C3C=C2C1=O)NC(=O)C1=CC=CC=C1)C(=O)C1=C(C8=O)C=CC=C1NC(=O)C1=CC=CC=C1
InChI
InChI=1S/C56H28N4O8/c61-30-19-29-18-27-14-16-31-44-47-46-42(64)24-38-45(54(66)43-32(53(38)65)12-7-13-39(43)57-55(67)25-8-3-1-4-9-25)52(46)59-51(47)36-20-28-15-17-40(62)49(60-56(68)26-10-5-2-6-11-26)35(28)23-37(36)50(44)58-48(31)34(27)22-33(29)41(63)21-30/h1-20,22-23H,21,24H2,(H,57,67)(H,60,68)
InChIKey
OUFVDNWCCYWXJX-UHFFFAOYSA-N
Compound name
N-(25-benzamido-4,7,14,24,35,37-hexaoxo-17,30-diazaundecacyclo[27.15.0.02,18.03,16.06,15.08,13.019,28.021,26.031,44.032,41.034,39]tetratetraconta-1(44),2,6(15),8(13),9,11,16,18,20,22,25,27,29,31,33,38,40,42-octadecaen-12-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

884.19073 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.19801 275.7
[M+Na]+ 907.17995 288.6
[M-H]- 883.18345 279.9
[M+NH4]+ 902.22455 282.6
[M+K]+ 923.15389 281.2
[M+H-H2O]+ 867.18799 263.0
[M+HCOO]- 929.18893 283.3
[M+CH3COO]- 943.20458 285.7
[M+Na-2H]- 905.16540 285.5
[M]+ 884.19018 316.7
[M]- 884.19128 316.7
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.