CID 49766952

N-[diamino-hydroxy-[(1r)-1-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-4-[4-(4-octoxyphenyl)piperazin-1-yl]benzamide

Structural Information

Molecular Formula
C56H79N11O11
SMILES
CCCCCCCCOC1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[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)CCC7=CC=C(C=C7)O)N)N
InChI
InChI=1S/C56H79N11O11/c1-3-4-5-6-7-8-30-78-43-22-18-40(19-23-43)65-28-26-64(27-29-65)39-16-14-37(15-17-39)50(71)60-44-10-9-25-59-53(74)46-31-38(57)33-66(46)56(77)49(58)63-52(73)45(24-13-36-11-20-41(69)21-12-36)61-54(75)47-32-42(70)34-67(47)55(76)48(35(2)68)62-51(44)72/h11-12,14-23,35,38,42,44-49,68-70H,3-10,13,24-34,57-58H2,1-2H3,(H,59,74)(H,60,71)(H,61,75)(H,62,72)(H,63,73)/t35-,38+,42-,44+,45+,46+,47+,48+,49-/m1/s1
InChIKey
LDLAZXQTNUWVGV-UUQMRMJXSA-N
Compound name
N-[(3R,6S,9S,11R,15S,18S,24S,26S)-3,26-diamino-11-hydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-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-octoxyphenyl)piperazin-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1081.5961 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1082.6034 301.6
[M+Na]+ 1104.5853 305.9
[M-H]- 1080.5888 290.1
[M+NH4]+ 1099.6299 298.9
[M+K]+ 1120.5593 291.5
[M+H-H2O]+ 1064.5934 269.8
[M+HCOO]- 1126.5943 298.9
[M+CH3COO]- 1140.6100 301.0
[M+Na-2H]- 1102.5708 303.1
[M]+ 1081.5956 313.1
[M]- 1081.5966 313.1
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.