CID 49766937

N-[diamino-hydroxy-[(1r)-1-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]-methyl-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)[C@@H]5C[C@@H](CN5C(=O)[C@@](NC(=O)C(NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)CCC7=CC=C(C=C7)O)(C)N)N
InChI
InChI=1S/C56H71N9O11/c1-4-5-6-28-76-43-24-20-38(21-25-43)36-14-12-35(13-15-36)37-16-18-39(19-17-37)49(69)60-44-8-7-27-59-52(72)46-29-40(57)31-65(46)55(75)56(3,58)63-51(71)45(26-11-34-9-22-41(67)23-10-34)61-53(73)47-30-42(68)32-64(47)54(74)48(33(2)66)62-50(44)70/h9-10,12-25,33,40,42,44-48,66-68H,4-8,11,26-32,57-58H2,1-3H3,(H,59,72)(H,60,69)(H,61,73)(H,62,70)(H,63,71)/t33-,40+,42-,44+,45?,46+,47+,48+,56+/m1/s1
InChIKey
IPSVTTNDTQEJPR-HTKTZOOCSA-N
Compound name
N-[(3S,9S,11R,15S,18S,24S,26S)-3,26-diamino-11-hydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-3-methyl-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

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1046.5346 297.3
[M+Na]+ 1068.5165 304.7
[M-H]- 1044.5200 290.6
[M+NH4]+ 1063.5611 297.1
[M+K]+ 1084.4905 289.1
[M+H-H2O]+ 1028.5246 265.8
[M+HCOO]- 1090.5255 297.2
[M+CH3COO]- 1104.5412 299.3
[M+Na-2H]- 1066.5020 303.9
[M]+ 1045.5268 315.6
[M]- 1045.5278 315.6
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.