CID 493675

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

Structural Information

Molecular Formula
C58H74N8O11
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(C)C)N
InChI
InChI=1S/C58H74N8O11/c1-5-6-7-29-77-45-25-21-40(22-26-45)38-15-13-37(14-16-38)39-17-19-41(20-18-39)52(70)61-46-9-8-28-60-55(73)48-30-42(59)32-65(48)57(75)50(34(2)3)63-54(72)47(27-12-36-10-23-43(68)24-11-36)62-56(74)49-31-44(69)33-66(49)58(76)51(35(4)67)64-53(46)71/h10-11,13-26,34-35,42,44,46-51,67-69H,5-9,12,27-33,59H2,1-4H3,(H,60,73)(H,61,70)(H,62,74)(H,63,72)(H,64,71)/t35?,42-,44+,46-,47?,48?,49?,50?,51?/m0/s1
InChIKey
APAMPKANXIARLN-JLELHDPXSA-N
Compound name
N-[(11R,18S,26S)-26-amino-11-hydroxy-15-(1-hydroxyethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-3-propan-2-yl-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

1058.5477 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1059.5550 303.6
[M+Na]+ 1081.5369 310.8
[M-H]- 1057.5404 297.6
[M+NH4]+ 1076.5815 303.4
[M+K]+ 1097.5109 294.5
[M+H-H2O]+ 1041.5450 271.8
[M+HCOO]- 1103.5459 303.5
[M+CH3COO]- 1117.5616 305.5
[M+Na-2H]- 1079.5224 308.6
[M]+ 1058.5472 323.1
[M]- 1058.5482 323.1
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.