CID 49766921

N-[amino-hydroxy-bis[(1r)-1-hydroxyethyl]-[(4-hydroxyphenyl)methyl]-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@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)CC7=CC=C(C=C7)O)[C@@H](C)O)N
InChI
InChI=1S/C56H70N8O12/c1-4-5-6-26-76-43-23-19-38(20-24-43)36-13-11-35(12-14-36)37-15-17-39(18-16-37)50(69)59-44-8-7-25-58-53(72)46-28-40(57)30-63(46)55(74)48(32(2)65)62-52(71)45(27-34-9-21-41(67)22-10-34)60-54(73)47-29-42(68)31-64(47)56(75)49(33(3)66)61-51(44)70/h9-24,32-33,40,42,44-49,65-68H,4-8,25-31,57H2,1-3H3,(H,58,72)(H,59,69)(H,60,73)(H,61,70)(H,62,71)/t32-,33-,40+,42-,44+,45+,46+,47+,48+,49+/m1/s1
InChIKey
ITTHBDZUBBOWQO-RAYHUENTSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,24S,26S)-26-amino-11-hydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-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

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.5187 298.3
[M+Na]+ 1069.5006 305.1
[M-H]- 1045.5041 292.1
[M+NH4]+ 1064.5452 298.0
[M+K]+ 1085.4746 289.7
[M+H-H2O]+ 1029.5087 266.7
[M+HCOO]- 1091.5096 298.1
[M+CH3COO]- 1105.5253 300.3
[M+Na-2H]- 1067.4861 303.2
[M]+ 1046.5109 316.6
[M]- 1046.5119 316.6
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.