CID 493653

N-{(18s,11r)-3,15-bis(hydroxyethyl)-11-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22,26-heptaazatricyclo[22.3.0.0<9,13>]heptacos-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)C5CNCN5C(=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
InChI
InChI=1S/C56H70N8O12/c1-4-5-6-28-76-43-24-20-39(21-25-43)37-14-12-36(13-15-37)38-16-18-40(19-17-38)50(69)59-44-8-7-27-58-53(72)47-30-57-32-64(47)56(75)49(34(3)66)62-52(71)45(26-11-35-9-22-41(67)23-10-35)60-54(73)46-29-42(68)31-63(46)55(74)48(33(2)65)61-51(44)70/h9-10,12-25,33-34,42,44-49,57,65-68H,4-8,11,26-32H2,1-3H3,(H,58,72)(H,59,69)(H,60,73)(H,61,70)(H,62,71)/t33?,34?,42-,44+,45?,46?,47?,48?,49?/m1/s1
InChIKey
HQJLDXBXUUROMN-JJDLLDMFSA-N
Compound name
N-[(11R,18S)-11-hydroxy-3,15-bis(1-hydroxyethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22,26-heptazatricyclo[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

1046.5114 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.5187 291.8
[M+Na]+ 1069.5006 298.3
[M-H]- 1045.5041 284.0
[M+NH4]+ 1064.5452 290.8
[M+K]+ 1085.4746 281.4
[M+H-H2O]+ 1029.5087 260.0
[M+HCOO]- 1091.5096 291.1
[M+CH3COO]- 1105.5253 293.4
[M+Na-2H]- 1067.4861 292.2
[M]+ 1046.5109 307.8
[M]- 1046.5119 307.8
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.