CID 49766908

N-{(11r)-1,4,7,13,16,22-hexaaza-3,15-bis((1r)-1-hydroxyethyl)-11-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxotricyclo[22.4.0.0<9,13>]octacos-18-yl}{4-[4-(4-pentyloxyphenyl)phenyl]phenyl}carboxamide

Structural Information

Molecular Formula
C58H73N7O12
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]5CCCCN5C(=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
InChI
InChI=1S/C58H73N7O12/c1-4-5-8-32-77-45-27-23-41(24-28-45)39-17-15-38(16-18-39)40-19-21-42(22-20-40)52(70)60-46-10-9-30-59-55(73)48-11-6-7-31-64(48)57(75)50(35(2)66)62-54(72)47(29-14-37-12-25-43(68)26-13-37)61-56(74)49-33-44(69)34-65(49)58(76)51(36(3)67)63-53(46)71/h12-13,15-28,35-36,44,46-51,66-69H,4-11,14,29-34H2,1-3H3,(H,59,73)(H,60,70)(H,61,74)(H,62,72)(H,63,71)/t35-,36-,44-,46+,47+,48+,49+,50+,51+/m1/s1
InChIKey
VJEFCBMDQUJQEG-HWHYLMFFSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,24S)-11-hydroxy-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[22.4.0.09,13]octacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1059.5317 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1060.5390 300.8
[M+Na]+ 1082.5209 307.1
[M-H]- 1058.5244 293.4
[M+NH4]+ 1077.5655 299.8
[M+K]+ 1098.4949 286.9
[M+H-H2O]+ 1042.5290 268.7
[M+HCOO]- 1104.5299 300.0
[M+CH3COO]- 1118.5456 302.2
[M+Na-2H]- 1080.5064 306.5
[M]+ 1059.5312 318.1
[M]- 1059.5322 318.1
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.