CID 493661

N-[(11s,19s,26r)-7,22-bis(hydroxyethyl)-26-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,20,23-hexaoxo-19-({4-[4-(4-pentyloxyphenyl)phenyl]phenyl}carbonylamino)-3,6,9,15,21,24-hexaazatricyclo[22.3.0.0<9,13>]heptacos-11-yl]-3-phenylpropanamide

Structural Information

Molecular Formula
C66H80N8O13
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)NC(=O)CCC8=CC=CC=C8
InChI
InChI=1S/C66H80N8O13/c1-4-5-9-35-87-52-30-26-47(27-31-52)45-20-18-44(19-21-45)46-22-24-48(25-23-46)60(80)69-53-13-10-34-67-63(83)55-36-49(68-57(79)33-17-42-11-7-6-8-12-42)38-73(55)65(85)58(40(2)75)72-62(82)54(32-16-43-14-28-50(77)29-15-43)70-64(84)56-37-51(78)39-74(56)66(86)59(41(3)76)71-61(53)81/h6-8,11-12,14-15,18-31,40-41,49,51,53-56,58-59,75-78H,4-5,9-10,13,16-17,32-39H2,1-3H3,(H,67,83)(H,68,79)(H,69,80)(H,70,84)(H,71,81)(H,72,82)/t40?,41?,49-,51+,53-,54?,55?,56?,58?,59?/m0/s1
InChIKey
FPUVEGKOPJYOGR-UOQWZBJHSA-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-(3-phenylpropanoylamino)-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

1192.5845 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1193.5918 311.2
[M+Na]+ 1215.5737 319.0
[M-H]- 1191.5772 307.4
[M+NH4]+ 1210.6183 311.8
[M+K]+ 1231.5477 302.0
[M+H-H2O]+ 1175.5818 278.7
[M+HCOO]- 1237.5827 311.6
[M+CH3COO]- 1251.5984 313.3
[M+Na-2H]- 1213.5592 318.6
[M]+ 1192.5840 334.4
[M]- 1192.5850 334.4
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.