CID 486301

N-[amino-(3-aminopropyl)-hydroxy-[(1r)-1-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

Structural Information

Molecular Formula
C58H75N9O11
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)CCCN)N
InChI
InChI=1S/C58H75N9O11/c1-3-4-5-30-78-45-25-21-40(22-26-45)38-15-13-37(14-16-38)39-17-19-41(20-18-39)52(71)62-46-9-7-29-61-55(74)49-31-42(60)33-66(49)57(76)48(8-6-28-59)64-53(72)47(27-12-36-10-23-43(69)24-11-36)63-56(75)50-32-44(70)34-67(50)58(77)51(35(2)68)65-54(46)73/h10-11,13-26,35,42,44,46-51,68-70H,3-9,12,27-34,59-60H2,1-2H3,(H,61,74)(H,62,71)(H,63,75)(H,64,72)(H,65,73)/t35-,42+,44-,46+,47+,48+,49+,50+,51+/m1/s1
InChIKey
HZTDSUAXJOSPDV-UVXPMKFGSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-11-hydroxy-15-[(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

1073.5586 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1074.5659 305.1
[M+Na]+ 1096.5478 311.9
[M-H]- 1072.5513 298.0
[M+NH4]+ 1091.5924 304.6
[M+K]+ 1112.5218 297.6
[M+H-H2O]+ 1056.5559 273.4
[M+HCOO]- 1118.5568 304.5
[M+CH3COO]- 1132.5725 306.5
[M+Na-2H]- 1094.5333 311.3
[M]+ 1073.5581 323.2
[M]- 1073.5591 323.2
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.