CID 479506

O-(4-amino-n-butyl) 303366

Structural Information

Molecular Formula
C62H82N8O17
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([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)[C@@H]([C@H](C7=CC=C(C=C7)O)O)O)[C@H](C)O)C)O)OCCCCN)O
InChI
InChI=1S/C62H82N8O17/c1-5-6-8-27-86-44-24-20-39(21-25-44)37-12-10-36(11-13-37)38-14-16-41(17-15-38)55(79)64-45-30-47(75)60(87-28-9-7-26-63)68-59(83)51-52(76)33(2)31-70(51)62(85)49(35(4)72)66-58(82)50(54(78)53(77)40-18-22-42(73)23-19-40)67-57(81)46-29-43(74)32-69(46)61(84)48(34(3)71)65-56(45)80/h10-25,33-35,43,45-54,60,71-78H,5-9,26-32,63H2,1-4H3,(H,64,79)(H,65,80)(H,66,82)(H,67,81)(H,68,83)/t33-,34-,35-,43+,45-,46-,47+,48-,49-,50-,51-,52-,53-,54-,60+/m0/s1
InChIKey
HUZKYDIZJVVGPP-LJRQCKQPSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-21-(4-aminobutoxy)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1S)-1-hydroxyethyl]-26-methyl-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

1210.5798 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1211.5871 318.1
[M+Na]+ 1233.5690 323.5
[M-H]- 1209.5725 314.2
[M+NH4]+ 1228.6136 317.7
[M+K]+ 1249.5430 308.4
[M+H-H2O]+ 1193.5771 287.3
[M+HCOO]- 1255.5780 317.2
[M+CH3COO]- 1269.5937 318.8
[M+Na-2H]- 1231.5545 326.6
[M]+ 1210.5793 334.1
[M]- 1210.5803 334.1
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.