CID 493677

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

Structural Information

Molecular Formula
C59H77N9O11
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)C5C[C@@H](CN5C(=O)C(NC(=O)C(NC(=O)C6C[C@H](CN6C(=O)C(NC4=O)C(C)O)O)CCC7=CC=C(C=C7)O)CCCCN)N
InChI
InChI=1S/C59H77N9O11/c1-3-4-7-31-79-46-26-22-41(23-27-46)39-16-14-38(15-17-39)40-18-20-42(21-19-40)53(72)63-47-10-8-30-62-56(75)50-32-43(61)34-67(50)58(77)49(9-5-6-29-60)65-54(73)48(28-13-37-11-24-44(70)25-12-37)64-57(76)51-33-45(71)35-68(51)59(78)52(36(2)69)66-55(47)74/h11-12,14-27,36,43,45,47-52,69-71H,3-10,13,28-35,60-61H2,1-2H3,(H,62,75)(H,63,72)(H,64,76)(H,65,73)(H,66,74)/t36?,43-,45+,47-,48?,49?,50?,51?,52?/m0/s1
InChIKey
CTTHOZAHDAJIIP-RWULIJTGSA-N
Compound name
N-[(11R,18S,26S)-26-amino-3-(4-aminobutyl)-11-hydroxy-15-(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

1
References

0
Patents

1087.5742 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1088.5815 307.6
[M+Na]+ 1110.5634 314.4
[M-H]- 1086.5669 300.5
[M+NH4]+ 1105.6080 307.1
[M+K]+ 1126.5374 300.0
[M+H-H2O]+ 1070.5715 275.8
[M+HCOO]- 1132.5724 306.9
[M+CH3COO]- 1146.5881 308.9
[M+Na-2H]- 1108.5489 313.9
[M]+ 1087.5737 325.7
[M]- 1087.5747 325.7
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.