CID 493706

N-[(18s,26s)-26-amino-3,15-bis(hydroxyethyl)-11-hydroxy-6-(4-hydroxyphenyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0<9,13>]heptacos-18-yl]{4-[4-(4-pentyloxyphenyl)phenyl]phenyl}carboxamide

Structural Information

Molecular Formula
C55H68N8O12
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)C5C[C@@H](CN5C(=O)C(NC(=O)C(NC(=O)C6CC(CN6C(=O)C(NC4=O)C(C)O)O)C7=CC=C(C=C7)O)C(C)O)N
InChI
InChI=1S/C55H68N8O12/c1-4-5-6-26-75-42-23-19-36(20-24-42)34-11-9-33(10-12-34)35-13-15-38(16-14-35)49(68)58-43-8-7-25-57-51(70)44-27-39(56)29-62(44)54(73)47(32(3)65)60-53(72)48(37-17-21-40(66)22-18-37)61-52(71)45-28-41(67)30-63(45)55(74)46(31(2)64)59-50(43)69/h9-24,31-32,39,41,43-48,64-67H,4-8,25-30,56H2,1-3H3,(H,57,70)(H,58,68)(H,59,69)(H,60,72)(H,61,71)/t31?,32?,39-,41?,43-,44?,45?,46?,47?,48?/m0/s1
InChIKey
ITOSKUMAFVQXRH-NPDYHESDSA-N
Compound name
N-[(18S,26S)-26-amino-11-hydroxy-3,15-bis(1-hydroxyethyl)-6-(4-hydroxyphenyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1032.4957 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1033.5030 295.8
[M+Na]+ 1055.4849 302.6
[M-H]- 1031.4884 289.6
[M+NH4]+ 1050.5295 295.5
[M+K]+ 1071.4589 287.4
[M+H-H2O]+ 1015.4930 264.3
[M+HCOO]- 1077.4939 295.7
[M+CH3COO]- 1091.5096 297.9
[M+Na-2H]- 1053.4704 300.6
[M]+ 1032.4952 314.1
[M]- 1032.4962 314.1
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.