CID 493657

N-[hydroxy-bis(1-hydroxyethyl)-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-(4-piperidylamino)[?]yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

Structural Information

Molecular Formula
C62H81N9O12
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)C5C[C@@H](CN5C(=O)C(NC(=O)C(NC(=O)C6C[C@H](CN6C(=O)C(NC4=O)C(C)O)O)CCC7=CC=C(C=C7)O)C(C)O)NC8CCNCC8
InChI
InChI=1S/C62H81N9O12/c1-4-5-6-32-83-49-24-20-43(21-25-49)41-14-12-40(13-15-41)42-16-18-44(19-17-42)56(76)66-50-8-7-29-64-59(79)52-33-46(65-45-27-30-63-31-28-45)35-70(52)61(81)54(37(2)72)69-58(78)51(26-11-39-9-22-47(74)23-10-39)67-60(80)53-34-48(75)36-71(53)62(82)55(38(3)73)68-57(50)77/h9-10,12-25,37-38,45-46,48,50-55,63,65,72-75H,4-8,11,26-36H2,1-3H3,(H,64,79)(H,66,76)(H,67,80)(H,68,77)(H,69,78)/t37?,38?,46-,48+,50-,51?,52?,53?,54?,55?/m0/s1
InChIKey
LKMBQTVPZUPLGG-YYVDYJRHSA-N
Compound name
N-[(11R,18S,26S)-11-hydroxy-3,15-bis(1-hydroxyethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-26-(piperidin-4-ylamino)-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

1143.6005 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1144.6078 302.5
[M+Na]+ 1166.5897 308.7
[M-H]- 1142.5932 294.9
[M+NH4]+ 1161.6343 301.5
[M+K]+ 1182.5637 293.3
[M+H-H2O]+ 1126.5978 270.2
[M+HCOO]- 1188.5987 301.5
[M+CH3COO]- 1202.6144 303.5
[M+Na-2H]- 1164.5752 307.0
[M]+ 1143.6000 319.5
[M]- 1143.6010 319.5
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.