CID 493674

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

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)CCC7=CC=C(C=C7)O)C)N
InChI
InChI=1S/C56H70N8O11/c1-4-5-6-28-75-44-24-20-39(21-25-44)37-14-12-36(13-15-37)38-16-18-40(19-17-38)50(68)60-45-8-7-27-58-53(71)47-29-41(57)31-63(47)55(73)33(2)59-51(69)46(26-11-35-9-22-42(66)23-10-35)61-54(72)48-30-43(67)32-64(48)56(74)49(34(3)65)62-52(45)70/h9-10,12-25,33-34,41,43,45-49,65-67H,4-8,11,26-32,57H2,1-3H3,(H,58,71)(H,59,69)(H,60,68)(H,61,72)(H,62,70)/t33?,34?,41-,43+,45-,46?,47?,48?,49?/m0/s1
InChIKey
VWWWSFCISJOBGD-YZJZFBLPSA-N
Compound name
N-[(11R,18S,26S)-26-amino-11-hydroxy-15-(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

1030.5164 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.5237 298.3
[M+Na]+ 1053.5056 305.6
[M-H]- 1029.5091 291.5
[M+NH4]+ 1048.5502 297.9
[M+K]+ 1069.4796 289.8
[M+H-H2O]+ 1013.5137 266.9
[M+HCOO]- 1075.5146 298.1
[M+CH3COO]- 1089.5303 300.3
[M+Na-2H]- 1051.4911 302.2
[M]+ 1030.5159 315.9
[M]- 1030.5169 315.9
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.