CID 493703

N-[(18s,26s,11r)-26-amino-3,15-bis(hydroxyethyl)-11-hydroxy-2,5,8,14,17,23-hexaoxo-6-benzyl-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0<9,13>]heptacos-18-yl]{4-[4-(4-pentyloxyphenyl)phenyl]phenyl}carboxamide

Structural Information

Molecular Formula
C56H70N8O11
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)CC7=CC=CC=C7)C(C)O)N
InChI
InChI=1S/C56H70N8O11/c1-4-5-9-27-75-43-24-22-39(23-25-43)37-16-14-36(15-17-37)38-18-20-40(21-19-38)50(68)59-44-13-10-26-58-53(71)46-29-41(57)31-63(46)55(73)48(33(2)65)62-52(70)45(28-35-11-7-6-8-12-35)60-54(72)47-30-42(67)32-64(47)56(74)49(34(3)66)61-51(44)69/h6-8,11-12,14-25,33-34,41-42,44-49,65-67H,4-5,9-10,13,26-32,57H2,1-3H3,(H,58,71)(H,59,68)(H,60,72)(H,61,69)(H,62,70)/t33?,34?,41-,42+,44-,45?,46?,47?,48?,49?/m0/s1
InChIKey
DEFJIPCNCMEQPG-CRKAXUPXSA-N
Compound name
N-[(11R,18S,26S)-26-amino-6-benzyl-11-hydroxy-3,15-bis(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[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

1030.5164 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.5237 297.3
[M+Na]+ 1053.5056 304.3
[M-H]- 1029.5091 291.0
[M+NH4]+ 1048.5502 297.1
[M+K]+ 1069.4796 288.7
[M+H-H2O]+ 1013.5137 265.3
[M+HCOO]- 1075.5146 297.2
[M+CH3COO]- 1089.5303 299.4
[M+Na-2H]- 1051.4911 301.7
[M]+ 1030.5159 316.4
[M]- 1030.5169 316.4
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.