CID 49766915

N-[benzamido-hydroxy-bis[(1r)-1-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

Structural Information

Molecular Formula
C64H76N8O13
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@@H](NC(=O)[C@@H](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@@H](C)O)NC(=O)C8=CC=CC=C8
InChI
InChI=1S/C64H76N8O13/c1-4-5-9-33-85-50-29-25-44(26-30-50)42-19-17-41(18-20-42)43-21-23-46(24-22-43)58(78)67-51-13-10-32-65-61(81)53-34-47(66-57(77)45-11-7-6-8-12-45)36-71(53)63(83)55(38(2)73)70-60(80)52(31-16-40-14-27-48(75)28-15-40)68-62(82)54-35-49(76)37-72(54)64(84)56(39(3)74)69-59(51)79/h6-8,11-12,14-15,17-30,38-39,47,49,51-56,73-76H,4-5,9-10,13,16,31-37H2,1-3H3,(H,65,81)(H,66,77)(H,67,78)(H,68,82)(H,69,79)(H,70,80)/t38-,39-,47+,49-,51+,52+,53+,54+,55+,56+/m1/s1
InChIKey
NITWQULKWAFLIT-NSWVMFLJSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,24S,26S)-26-benzamido-11-hydroxy-3,15-bis[(1R)-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

2
References

0
Patents

1164.5532 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1165.5605 306.6
[M+Na]+ 1187.5424 314.3
[M-H]- 1163.5459 302.8
[M+NH4]+ 1182.5870 307.2
[M+K]+ 1203.5164 297.6
[M+H-H2O]+ 1147.5505 274.2
[M+HCOO]- 1209.5514 307.1
[M+CH3COO]- 1223.5671 308.9
[M+Na-2H]- 1185.5279 313.7
[M]+ 1164.5527 329.9
[M]- 1164.5537 329.9
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.