CID 493681

N-[amino-hydroxy-(1-hydroxyethyl)-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[3-(trimethyl-$l^{5}-azanyl)propyl][?]yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

Structural Information

Molecular Formula
C61H82N9O11
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)CCC[N+](C)(C)C)N
InChI
InChI=1S/C61H81N9O11/c1-6-7-8-33-81-48-28-24-43(25-29-48)41-18-16-40(17-19-41)42-20-22-44(23-21-42)55(74)64-49-11-9-31-63-58(77)52-34-45(62)36-68(52)60(79)51(12-10-32-70(3,4)5)66-56(75)50(30-15-39-13-26-46(72)27-14-39)65-59(78)53-35-47(73)37-69(53)61(80)54(38(2)71)67-57(49)76/h13-14,16-29,38,45,47,49-54,71,73H,6-12,15,30-37,62H2,1-5H3,(H5-,63,64,65,66,67,72,74,75,76,77,78)/p+1/t38?,45-,47+,49-,50?,51?,52?,53?,54?/m0/s1
InChIKey
GZSLJCMKNRAKFZ-VHPYVVEDSA-O
Compound name
3-[(11R,18S,26S)-26-amino-11-hydroxy-15-(1-hydroxyethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1116.6134 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1117.6207 311.4
[M+Na]+ 1139.6026 321.2
[M-H]- 1115.6061 305.0
[M+NH4]+ 1134.6472 312.7
[M+K]+ 1155.5766 303.9
[M+H-H2O]+ 1099.6107 280.9
[M+HCOO]- 1161.6116 312.5
[M+CH3COO]- 1175.6273 314.3
[M+Na-2H]- 1137.5881 320.4
[M]+ 1116.6129 342.4
[M]- 1116.6139 342.4
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.