CID 479511

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

Structural Information

Molecular Formula
C64H84N8O17
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)OCCN8CCCC8)O
InChI
InChI=1S/C64H84N8O17/c1-5-6-9-29-88-46-24-20-41(21-25-46)39-12-10-38(11-13-39)40-14-16-43(17-15-40)57(81)65-47-32-49(77)62(89-30-28-70-26-7-8-27-70)69-61(85)53-54(78)35(2)33-72(53)64(87)51(37(4)74)67-60(84)52(56(80)55(79)42-18-22-44(75)23-19-42)68-59(83)48-31-45(76)34-71(48)63(86)50(36(3)73)66-58(47)82/h10-25,35-37,45,47-56,62,73-80H,5-9,26-34H2,1-4H3,(H,65,81)(H,66,82)(H,67,84)(H,68,83)(H,69,85)/t35-,36-,37-,45+,47-,48-,49+,50-,51-,52-,53-,54-,55-,56-,62+/m0/s1
InChIKey
LBJCWWXNFZXHOU-OWTRUMQTSA-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]-11,20,25-trihydroxy-3,15-bis[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-21-(2-pyrrolidin-1-ylethoxy)-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

1236.5955 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1237.6028 309.4
[M+Na]+ 1259.5847 315.6
[M-H]- 1235.5882 305.4
[M+NH4]+ 1254.6293 309.2
[M+K]+ 1275.5587 302.2
[M+H-H2O]+ 1219.5928 278.7
[M+HCOO]- 1281.5937 308.9
[M+CH3COO]- 1295.6094 310.6
[M+Na-2H]- 1257.5702 312.2
[M]+ 1236.5950 325.0
[M]- 1236.5960 325.0
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.