CID 493676

N-[amino-(aminomethyl)-hydroxy-(1-hydroxyethyl)-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

Structural Information

Molecular Formula
C56H71N9O11
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)CCC7=CC=C(C=C7)O)CN)N
InChI
InChI=1S/C56H71N9O11/c1-3-4-5-27-76-43-23-19-38(20-24-43)36-13-11-35(12-14-36)37-15-17-39(18-16-37)50(69)60-44-7-6-26-59-53(72)47-28-40(58)31-64(47)55(74)46(30-57)62-51(70)45(25-10-34-8-21-41(67)22-9-34)61-54(73)48-29-42(68)32-65(48)56(75)49(33(2)66)63-52(44)71/h8-9,11-24,33,40,42,44-49,66-68H,3-7,10,25-32,57-58H2,1-2H3,(H,59,72)(H,60,69)(H,61,73)(H,62,70)(H,63,71)/t33?,40-,42+,44-,45?,46?,47?,48?,49?/m0/s1
InChIKey
CGDHEUOKIQRRBM-SBWYCEEKSA-N
Compound name
N-[(11R,18S,26S)-26-amino-3-(aminomethyl)-11-hydroxy-15-(1-hydroxyethyl)-6-[2-(4-hydroxyphenyl)ethyl]-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

1045.5273 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1046.5346 300.1
[M+Na]+ 1068.5165 306.9
[M-H]- 1044.5200 293.0
[M+NH4]+ 1063.5611 299.6
[M+K]+ 1084.4905 292.9
[M+H-H2O]+ 1028.5246 268.5
[M+HCOO]- 1090.5255 299.7
[M+CH3COO]- 1104.5412 301.8
[M+Na-2H]- 1066.5020 306.1
[M]+ 1045.5268 318.2
[M]- 1045.5278 318.2
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.