CID 493700

(18s,26s,11r)-26-amino-3,15-bis(hydroxyethyl)-11-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-18-[({4-[4-(4-pentyloxyphenyl)phenyl]phenyl}methyl)amino]-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0<9,13>]heptacosane-2,5,8,14,17,23-hexaone

Structural Information

Molecular Formula
C57H74N8O11
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)CN[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)N
InChI
InChI=1S/C57H74N8O11/c1-4-5-6-28-76-45-24-20-41(21-25-45)40-18-16-39(17-19-40)38-14-9-37(10-15-38)31-60-46-8-7-27-59-54(72)48-29-42(58)32-64(48)56(74)50(34(2)66)63-53(71)47(26-13-36-11-22-43(68)23-12-36)61-55(73)49-30-44(69)33-65(49)57(75)51(35(3)67)62-52(46)70/h9-12,14-25,34-35,42,44,46-51,60,66-69H,4-8,13,26-33,58H2,1-3H3,(H,59,72)(H,61,73)(H,62,70)(H,63,71)/t34?,35?,42-,44+,46-,47?,48?,49?,50?,51?/m0/s1
InChIKey
KOKTZONGGWVXBV-ZPNPRQJESA-N
Compound name
(11R,18S,26S)-26-amino-11-hydroxy-3,15-bis(1-hydroxyethyl)-6-[2-(4-hydroxyphenyl)ethyl]-18-[[4-[4-(4-pentoxyphenyl)phenyl]phenyl]methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1046.5477 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.5550 300.4
[M+Na]+ 1069.5369 307.8
[M-H]- 1045.5404 293.4
[M+NH4]+ 1064.5815 300.1
[M+K]+ 1085.5109 292.4
[M+H-H2O]+ 1029.5450 269.0
[M+HCOO]- 1091.5459 300.2
[M+CH3COO]- 1105.5616 302.3
[M+Na-2H]- 1067.5224 304.8
[M]+ 1046.5472 317.9
[M]- 1046.5482 317.9
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.