CID 493649

N-{(18s,25r)-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
C56H69N7O12
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)C5CCN5C(=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/C56H69N7O12/c1-4-5-6-30-75-43-24-20-39(21-25-43)37-14-12-36(13-15-37)38-16-18-40(19-17-38)50(68)58-44-8-7-28-57-53(71)46-27-29-62(46)55(73)48(33(2)64)60-52(70)45(26-11-35-9-22-41(66)23-10-35)59-54(72)47-31-42(67)32-63(47)56(74)49(34(3)65)61-51(44)69/h9-10,12-25,33-34,42,44-49,64-67H,4-8,11,26-32H2,1-3H3,(H,57,71)(H,58,68)(H,59,72)(H,60,70)(H,61,69)/t33?,34?,42-,44+,45?,46?,47?,48?,49?/m1/s1
InChIKey
LZOYRSLBIDWYFE-JJDLLDMFSA-N
Compound name
N-[(18S,25R)-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

1031.5004 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1032.5077 303.0
[M+Na]+ 1054.4896 309.2
[M-H]- 1030.4931 295.7
[M+NH4]+ 1049.5342 301.9
[M+K]+ 1070.4636 289.0
[M+H-H2O]+ 1014.4977 271.4
[M+HCOO]- 1076.4986 302.1
[M+CH3COO]- 1090.5143 304.2
[M+Na-2H]- 1052.4751 307.0
[M]+ 1031.4999 319.0
[M]- 1031.5009 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

literature stripe

Patent stripe

No patent data available for this compound.