CID 49766906

N-{(25s,11r)-1,4,7,13,16,22-hexaaza-3,15-bis((1r)-1-hydroxyethyl)-11,25-dihydroxy-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxotricyclo[22.3.0.0<9,13>]heptacos-18-yl}{4-[4-(4-pentyloxyphenyl)phenyl]phenyl}carboxamide

Structural Information

Molecular Formula
C57H71N7O13
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)[C@@H]5[C@H](CCN5C(=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)[C@@H](C)O)O
InChI
InChI=1S/C57H71N7O13/c1-4-5-6-30-77-43-24-20-39(21-25-43)37-14-12-36(13-15-37)38-16-18-40(19-17-38)51(70)59-44-8-7-28-58-55(74)50-47(69)27-29-63(50)56(75)48(33(2)65)61-53(72)45(26-11-35-9-22-41(67)23-10-35)60-54(73)46-31-42(68)32-64(46)57(76)49(34(3)66)62-52(44)71/h9-10,12-25,33-34,42,44-50,65-69H,4-8,11,26-32H2,1-3H3,(H,58,74)(H,59,70)(H,60,73)(H,61,72)(H,62,71)/t33-,34-,42-,44+,45+,46+,47+,48+,49+,50+/m1/s1
InChIKey
IKTGORWMLLZYQH-WXBPRUOZSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,24S,25S)-11,25-dihydroxy-3,15-bis[(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-pentoxyphenyl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1061.511 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1062.5183 298.1
[M+Na]+ 1084.5002 305.0
[M-H]- 1060.5037 292.1
[M+NH4]+ 1079.5448 297.7
[M+K]+ 1100.4742 288.4
[M+H-H2O]+ 1044.5083 266.7
[M+HCOO]- 1106.5092 297.8
[M+CH3COO]- 1120.5249 300.0
[M+Na-2H]- 1082.4857 301.1
[M]+ 1061.5105 314.6
[M]- 1061.5115 314.6
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.