CID 493647

N-{(18s,10r,25r)-10-amino-7,21-bis(hydroxyethyl)-25-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]-2,5,8,13,19,22-hexaoxo-3,6,9,14,20,23-hexaazatricyclo[21.3.0.0<9,12>]hexacos-18-yl}{4-[4-(4-pentyloxyphenyl)phenyl]phenyl}carboxamide

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)C5C[C@@H](N5C(=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)C(C)O)N
InChI
InChI=1S/C56H70N8O12/c1-4-5-6-28-76-42-24-20-38(21-25-42)36-14-12-35(13-15-36)37-16-18-39(19-17-37)50(69)59-43-8-7-27-58-53(72)46-30-47(57)64(46)56(75)49(33(3)66)62-52(71)44(26-11-34-9-22-40(67)23-10-34)60-54(73)45-29-41(68)31-63(45)55(74)48(32(2)65)61-51(43)70/h9-10,12-25,32-33,41,43-49,65-68H,4-8,11,26-31,57H2,1-3H3,(H,58,72)(H,59,69)(H,60,73)(H,61,70)(H,62,71)/t32?,33?,41-,43+,44?,45?,46?,47-,48?,49?/m1/s1
InChIKey
YCZOKLWPRNFRGB-CLVLBBMCSA-N
Compound name
N-[(10R,18S,25R)-10-amino-25-hydroxy-7,21-bis(1-hydroxyethyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,5,8,13,19,22-hexaoxo-3,6,9,14,20,23-hexazatricyclo[21.3.0.09,12]hexacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1046.5114 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.5187 306.2
[M+Na]+ 1069.5006 312.1
[M-H]- 1045.5041 298.8
[M+NH4]+ 1064.5452 305.1
[M+K]+ 1085.4746 293.2
[M+H-H2O]+ 1029.5087 274.7
[M+HCOO]- 1091.5096 305.1
[M+CH3COO]- 1105.5253 307.1
[M+Na-2H]- 1067.4861 312.5
[M]+ 1046.5109 323.1
[M]- 1046.5119 323.1
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.