CID 479508

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

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1211.5871 321.0
[M+Na]+ 1233.5690 326.3
[M-H]- 1209.5725 318.1
[M+NH4]+ 1228.6136 320.9
[M+K]+ 1249.5430 310.2
[M+H-H2O]+ 1193.5771 290.0
[M+HCOO]- 1255.5780 320.4
[M+CH3COO]- 1269.5937 321.9
[M+Na-2H]- 1231.5545 330.1
[M]+ 1210.5793 339.1
[M]- 1210.5803 339.1
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.