CID 479509

O-[2-(n-ethyl-n-methylamino)ethyl] 303366

Structural Information

Molecular Formula
C63H84N8O17
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)CC)O
InChI
InChI=1S/C63H84N8O17/c1-7-9-10-28-87-45-25-21-40(22-26-45)38-13-11-37(12-14-38)39-15-17-42(18-16-39)56(80)64-46-31-48(76)61(88-29-27-69(6)8-2)68-60(84)52-53(77)34(3)32-71(52)63(86)50(36(5)73)66-59(83)51(55(79)54(78)41-19-23-43(74)24-20-41)67-58(82)47-30-44(75)33-70(47)62(85)49(35(4)72)65-57(46)81/h11-26,34-36,44,46-55,61,72-79H,7-10,27-33H2,1-6H3,(H,64,80)(H,65,81)(H,66,83)(H,67,82)(H,68,84)/t34-,35-,36-,44+,46-,47-,48+,49-,50-,51-,52-,53-,54-,55-,61+/m0/s1
InChIKey
JDRGTQCVYOBGRV-JWTUWTMSSA-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-[ethyl(methyl)amino]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

1224.5955 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1225.6028 323.4
[M+Na]+ 1247.5847 328.7
[M-H]- 1223.5882 320.4
[M+NH4]+ 1242.6293 323.2
[M+K]+ 1263.5587 312.5
[M+H-H2O]+ 1207.5928 292.2
[M+HCOO]- 1269.5937 322.6
[M+CH3COO]- 1283.6094 324.1
[M+Na-2H]- 1245.5702 332.6
[M]+ 1224.5950 341.4
[M]- 1224.5960 341.4
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.