CID 493641

N-[dihydroxy-bis(1-hydroxyethyl)-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

Structural Information

Molecular Formula
C56H69N7O13
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)O
InChI
InChI=1S/C56H69N7O13/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)58-43-8-7-27-57-53(72)46-30-47(68)63(46)56(75)49(33(3)65)61-52(71)44(26-11-34-9-22-40(66)23-10-34)59-54(73)45-29-41(67)31-62(45)55(74)48(32(2)64)60-51(43)70/h9-10,12-25,32-33,41,43-49,64-68H,4-8,11,26-31H2,1-3H3,(H,57,72)(H,58,69)(H,59,73)(H,60,70)(H,61,71)/t32?,33?,41-,43+,44?,45?,46?,47-,48?,49?/m1/s1
InChIKey
UVBIWPDDUZVJCC-CLVLBBMCSA-N
Compound name
N-[(10R,18S,25R)-10,25-dihydroxy-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

1047.4954 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1048.5027 303.7
[M+Na]+ 1070.4846 309.7
[M-H]- 1046.4881 296.5
[M+NH4]+ 1065.5292 302.5
[M+K]+ 1086.4586 289.7
[M+H-H2O]+ 1030.4927 272.5
[M+HCOO]- 1092.4936 302.7
[M+CH3COO]- 1106.5093 304.7
[M+Na-2H]- 1068.4701 308.1
[M]+ 1047.4949 319.0
[M]- 1047.4959 319.0
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.