CID 479507

O-(6-amino-n-hexyl) 303366

Structural Information

Molecular Formula
C64H86N8O17
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)OCCCCCCN)O
InChI
InChI=1S/C64H86N8O17/c1-5-6-10-29-88-46-26-22-41(23-27-46)39-14-12-38(13-15-39)40-16-18-43(19-17-40)57(81)66-47-32-49(77)62(89-30-11-8-7-9-28-65)70-61(85)53-54(78)35(2)33-72(53)64(87)51(37(4)74)68-60(84)52(56(80)55(79)42-20-24-44(75)25-21-42)69-59(83)48-31-45(76)34-71(48)63(86)50(36(3)73)67-58(47)82/h12-27,35-37,45,47-56,62,73-80H,5-11,28-34,65H2,1-4H3,(H,66,81)(H,67,82)(H,68,84)(H,69,83)(H,70,85)/t35-,36-,37-,45+,47-,48-,49+,50-,51-,52-,53-,54-,55-,56-,62+/m0/s1
InChIKey
VLXJOKODAXFTEM-OWTRUMQTSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-21-(6-aminohexoxy)-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

1238.6111 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1239.6184 322.8
[M+Na]+ 1261.6003 328.2
[M-H]- 1237.6038 318.9
[M+NH4]+ 1256.6449 322.3
[M+K]+ 1277.5743 312.9
[M+H-H2O]+ 1221.6084 291.8
[M+HCOO]- 1283.6093 321.8
[M+CH3COO]- 1297.6250 323.3
[M+Na-2H]- 1259.5858 331.6
[M]+ 1238.6106 338.7
[M]- 1238.6116 338.7
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.