CID 493645

N-[fluoro-hydroxy-bis(1-hydroxyethyl)-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

Structural Information

Molecular Formula
C56H68FN7O12
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](N5C(=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)F
InChI
InChI=1S/C56H68FN7O12/c1-4-5-6-28-76-42-24-20-38(21-25-42)36-14-12-35(13-15-36)37-16-18-39(19-17-37)50(69)59-43-8-7-27-58-53(72)46-30-47(57)64(46)56(75)49(33(3)66)62-52(71)44(26-11-34-9-22-40(67)23-10-34)60-54(73)45-29-41(68)31-63(45)55(74)48(32(2)65)61-51(43)70/h9-10,12-25,32-33,41,43-49,65-68H,4-8,11,26-31H2,1-3H3,(H,58,72)(H,59,69)(H,60,73)(H,61,70)(H,62,71)/t32?,33?,41-,43+,44?,45?,46?,47-,48?,49?/m1/s1
InChIKey
MLZSYFLSEBFILB-CLVLBBMCSA-N
Compound name
N-[(10S,18S,25R)-10-fluoro-25-hydroxy-7,21-bis(1-hydroxyethyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,5,8,13,19,22-hexaoxo-3,6,9,14,20,23-hexazatricyclo[21.3.0.09,12]hexacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1049.491 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1050.4983 307.5
[M+Na]+ 1072.4802 313.9
[M-H]- 1048.4837 300.4
[M+NH4]+ 1067.5248 306.4
[M+K]+ 1088.4542 293.1
[M+H-H2O]+ 1032.4883 276.1
[M+HCOO]- 1094.4892 306.5
[M+CH3COO]- 1108.5049 308.5
[M+Na-2H]- 1070.4657 311.8
[M]+ 1049.4905 323.7
[M]- 1049.4915 323.7
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.