CID 49766933

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

Structural Information

Molecular Formula
C57H72N8O11
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(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)(C)C)N
InChI
InChI=1S/C57H72N8O11/c1-5-6-7-29-76-44-25-21-39(22-26-44)37-15-13-36(14-16-37)38-17-19-40(20-18-38)50(69)60-45-9-8-28-59-53(72)47-30-41(58)32-65(47)56(75)57(3,4)63-52(71)46(27-12-35-10-23-42(67)24-11-35)61-54(73)48-31-43(68)33-64(48)55(74)49(34(2)66)62-51(45)70/h10-11,13-26,34,41,43,45-49,66-68H,5-9,12,27-33,58H2,1-4H3,(H,59,72)(H,60,69)(H,61,73)(H,62,70)(H,63,71)/t34-,41+,43-,45+,46?,47+,48+,49+/m1/s1
InChIKey
XVQBPVGSAOMSFQ-DCWXZLJFSA-N
Compound name
N-[(9S,11R,15S,18S,24S,26S)-26-amino-11-hydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-3,3-dimethyl-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

1044.5321 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1045.5394 297.5
[M+Na]+ 1067.5213 305.4
[M-H]- 1043.5248 291.1
[M+NH4]+ 1062.5659 297.3
[M+K]+ 1083.4953 287.9
[M+H-H2O]+ 1027.5294 266.1
[M+HCOO]- 1089.5303 297.5
[M+CH3COO]- 1103.5460 299.7
[M+Na-2H]- 1065.5068 302.1
[M]+ 1044.5316 315.3
[M]- 1044.5326 315.3
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.