CID 49766924

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

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@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)CCC7=CC=CC=C7)[C@@H](C)O)N
InChI
InChI=1S/C57H72N8O11/c1-4-5-9-29-76-44-25-23-40(24-26-44)38-17-15-37(16-18-38)39-19-21-41(22-20-39)51(69)60-45-13-10-28-59-54(72)47-30-42(58)32-64(47)56(74)49(34(2)66)63-53(71)46(27-14-36-11-7-6-8-12-36)61-55(73)48-31-43(68)33-65(48)57(75)50(35(3)67)62-52(45)70/h6-8,11-12,15-26,34-35,42-43,45-50,66-68H,4-5,9-10,13-14,27-33,58H2,1-3H3,(H,59,72)(H,60,69)(H,61,73)(H,62,70)(H,63,71)/t34-,35-,42+,43-,45+,46+,47+,48+,49+,50+/m1/s1
InChIKey
ATYBNPFSGUOPOB-NJVNIWBNSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,24S,26S)-26-amino-11-hydroxy-3,15-bis[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-6-(2-phenylethyl)-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

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1045.5394 299.8
[M+Na]+ 1067.5213 306.8
[M-H]- 1043.5248 293.5
[M+NH4]+ 1062.5659 299.5
[M+K]+ 1083.4953 291.0
[M+H-H2O]+ 1027.5294 267.7
[M+HCOO]- 1089.5303 299.6
[M+CH3COO]- 1103.5460 301.7
[M+Na-2H]- 1065.5068 304.3
[M]+ 1044.5316 318.9
[M]- 1044.5326 318.9
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.