CID 493662

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

Structural Information

Molecular Formula
C58H74N8O14S
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)NS(=O)(=O)C
InChI
InChI=1S/C58H74N8O14S/c1-5-6-7-29-80-45-25-21-40(22-26-45)38-15-13-37(14-16-38)39-17-19-41(20-18-39)52(71)60-46-9-8-28-59-55(74)48-30-42(64-81(4,78)79)32-65(48)57(76)50(34(2)67)63-54(73)47(27-12-36-10-23-43(69)24-11-36)61-56(75)49-31-44(70)33-66(49)58(77)51(35(3)68)62-53(46)72/h10-11,13-26,34-35,42,44,46-51,64,67-70H,5-9,12,27-33H2,1-4H3,(H,59,74)(H,60,71)(H,61,75)(H,62,72)(H,63,73)/t34?,35?,42-,44+,46-,47?,48?,49?,50?,51?/m0/s1
InChIKey
CKVZISPOHMVVJP-ZPNPRQJESA-N
Compound name
N-[(11R,18S,26S)-11-hydroxy-3,15-bis(1-hydroxyethyl)-6-[2-(4-hydroxyphenyl)ethyl]-26-(methanesulfonamido)-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

1138.5045 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1139.5118 306.8
[M+Na]+ 1161.4937 315.3
[M-H]- 1137.4972 302.4
[M+NH4]+ 1156.5383 307.4
[M+K]+ 1177.4677 297.5
[M+H-H2O]+ 1121.5018 276.2
[M+HCOO]- 1183.5027 307.3
[M+CH3COO]- 1197.5184 309.2
[M+Na-2H]- 1159.4792 312.0
[M]+ 1138.5040 328.0
[M]- 1138.5050 328.0
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.