CID 49766909

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

Structural Information

Molecular Formula
C58H74N8O12
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)CN
InChI
InChI=1S/C58H74N8O12/c1-4-5-6-28-78-45-24-20-41(21-25-45)39-14-12-38(13-15-39)40-16-18-42(19-17-40)52(71)61-46-8-7-27-60-55(74)48-29-37(31-59)32-65(48)57(76)50(34(2)67)64-54(73)47(26-11-36-9-22-43(69)23-10-36)62-56(75)49-30-44(70)33-66(49)58(77)51(35(3)68)63-53(46)72/h9-10,12-25,34-35,37,44,46-51,67-70H,4-8,11,26-33,59H2,1-3H3,(H,60,74)(H,61,71)(H,62,75)(H,63,72)(H,64,73)/t34-,35-,37-,44-,46+,47+,48+,49+,50+,51+/m1/s1
InChIKey
LGHCTPVEQPUITC-FQCBMWNDSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,24S,26R)-26-(aminomethyl)-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

1074.5426 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.5499 303.3
[M+Na]+ 1097.5318 310.1
[M-H]- 1073.5353 297.1
[M+NH4]+ 1092.5764 302.9
[M+K]+ 1113.5058 294.4
[M+H-H2O]+ 1057.5399 271.5
[M+HCOO]- 1119.5408 302.9
[M+CH3COO]- 1133.5565 305.0
[M+Na-2H]- 1095.5173 308.3
[M]+ 1074.5421 321.5
[M]- 1074.5431 321.5
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.