CID 49766910

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

Structural Information

Molecular Formula
C64H78N8O12
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)NCC8=CC=CC=C8
InChI
InChI=1S/C64H78N8O12/c1-4-5-9-33-84-51-29-25-46(26-30-51)44-19-17-43(18-20-44)45-21-23-47(24-22-45)58(77)67-52-13-10-32-65-61(80)54-34-48(66-36-42-11-7-6-8-12-42)37-71(54)63(82)56(39(2)73)70-60(79)53(31-16-41-14-27-49(75)28-15-41)68-62(81)55-35-50(76)38-72(55)64(83)57(40(3)74)69-59(52)78/h6-8,11-12,14-15,17-30,39-40,48,50,52-57,66,73-76H,4-5,9-10,13,16,31-38H2,1-3H3,(H,65,80)(H,67,77)(H,68,81)(H,69,78)(H,70,79)/t39-,40-,48+,50-,52+,53+,54+,55+,56+,57+/m1/s1
InChIKey
SOEBHNGMEFQNAZ-VKBXFHDPSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,24S,26S)-26-(benzylamino)-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

1
References

0
Patents

1150.574 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1151.5813 306.2
[M+Na]+ 1173.5632 314.6
[M-H]- 1149.5667 301.6
[M+NH4]+ 1168.6078 306.9
[M+K]+ 1189.5372 297.9
[M+H-H2O]+ 1133.5713 274.1
[M+HCOO]- 1195.5722 306.8
[M+CH3COO]- 1209.5879 308.6
[M+Na-2H]- 1171.5487 312.9
[M]+ 1150.5735 328.9
[M]- 1150.5745 328.9
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.