CID 49766931

N-[amino-hydroxy-[(1r)-1-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

Structural Information

Molecular Formula
C55H68N8O11
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@@H](CN5C(=O)CNC(=O)C(NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)CCC7=CC=C(C=C7)O)N
InChI
InChI=1S/C55H68N8O11/c1-3-4-5-27-74-43-23-19-38(20-24-43)36-13-11-35(12-14-36)37-15-17-39(18-16-37)50(68)59-44-7-6-26-57-53(71)46-28-40(56)31-62(46)48(67)30-58-51(69)45(25-10-34-8-21-41(65)22-9-34)60-54(72)47-29-42(66)32-63(47)55(73)49(33(2)64)61-52(44)70/h8-9,11-24,33,40,42,44-47,49,64-66H,3-7,10,25-32,56H2,1-2H3,(H,57,71)(H,58,69)(H,59,68)(H,60,72)(H,61,70)/t33-,40+,42-,44+,45?,46+,47+,49+/m1/s1
InChIKey
RYTTUOURWCBGAQ-ONGJNFCHSA-N
Compound name
N-[(9S,11R,15S,18S,24S,26S)-26-amino-11-hydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-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

2
References

0
Patents

1016.50073 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1017.5080 294.6
[M+Na]+ 1039.4899 301.6
[M-H]- 1015.4935 287.4
[M+NH4]+ 1034.5346 294.0
[M+K]+ 1055.4639 286.3
[M+H-H2O]+ 999.49799 262.8
[M+HCOO]- 1061.4989 294.3
[M+CH3COO]- 1075.5146 296.5
[M+Na-2H]- 1037.4754 298.0
[M]+ 1016.5002 311.7
[M]- 1016.5013 311.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.