CID 49766929

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

Structural Information

Molecular Formula
C56H70N8O12
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)[C@@H](NC(=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)CO)N
InChI
InChI=1S/C56H70N8O12/c1-3-4-5-27-76-43-23-19-38(20-24-43)36-13-11-35(12-14-36)37-15-17-39(18-16-37)50(69)59-44-7-6-26-58-53(72)47-28-40(57)30-63(47)55(74)46(32-65)61-51(70)45(25-10-34-8-21-41(67)22-9-34)60-54(73)48-29-42(68)31-64(48)56(75)49(33(2)66)62-52(44)71/h8-9,11-24,33,40,42,44-49,65-68H,3-7,10,25-32,57H2,1-2H3,(H,58,72)(H,59,69)(H,60,73)(H,61,70)(H,62,71)/t33-,40+,42-,44+,45?,46+,47+,48+,49+/m1/s1
InChIKey
MCEZCCVDVFPQMU-AHYMAWDSSA-N
Compound name
N-[(3S,9S,11R,15S,18S,24S,26S)-26-amino-11-hydroxy-15-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-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

1046.5114 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.5187 297.9
[M+Na]+ 1069.5006 304.9
[M-H]- 1045.5041 290.9
[M+NH4]+ 1064.5452 297.4
[M+K]+ 1085.4746 289.7
[M+H-H2O]+ 1029.5087 266.6
[M+HCOO]- 1091.5096 297.5
[M+CH3COO]- 1105.5253 299.7
[M+Na-2H]- 1067.4861 301.9
[M]+ 1046.5109 314.3
[M]- 1046.5119 314.3
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.