CID 479510

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

Structural Information

Molecular Formula
C65H88N8O17
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)CCCC)O
InChI
InChI=1S/C65H88N8O17/c1-7-9-11-30-89-47-26-22-42(23-27-47)40-14-12-39(13-15-40)41-16-18-44(19-17-41)58(82)66-48-33-50(78)63(90-31-29-71(6)28-10-8-2)70-62(86)54-55(79)36(3)34-73(54)65(88)52(38(5)75)68-61(85)53(57(81)56(80)43-20-24-45(76)25-21-43)69-60(84)49-32-46(77)35-72(49)64(87)51(37(4)74)67-59(48)83/h12-27,36-38,46,48-57,63,74-81H,7-11,28-35H2,1-6H3,(H,66,82)(H,67,83)(H,68,85)(H,69,84)(H,70,86)/t36-,37-,38-,46+,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-,63+/m0/s1
InChIKey
WZGDIJQRNZVJOG-YEZWYWDJSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-21-[2-[butyl(methyl)amino]ethoxy]-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

1252.6267 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1253.6340 328.0
[M+Na]+ 1275.6159 333.4
[M-H]- 1251.6194 325.1
[M+NH4]+ 1270.6605 327.8
[M+K]+ 1291.5899 316.9
[M+H-H2O]+ 1235.6240 296.8
[M+HCOO]- 1297.6249 327.1
[M+CH3COO]- 1311.6406 328.5
[M+Na-2H]- 1273.6014 337.4
[M]+ 1252.6262 346.0
[M]- 1252.6272 346.0
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.