CID 493668

Methyl n-[hydroxy-bis(1-hydroxyethyl)-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino][?]yl]carbamate

Structural Information

Molecular Formula
C59H74N8O14
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)OC
InChI
InChI=1S/C59H74N8O14/c1-5-6-7-29-81-45-25-21-40(22-26-45)38-15-13-37(14-16-38)39-17-19-41(20-18-39)52(72)62-46-9-8-28-60-55(75)48-30-42(61-59(79)80-4)32-66(48)57(77)50(34(2)68)65-54(74)47(27-12-36-10-23-43(70)24-11-36)63-56(76)49-31-44(71)33-67(49)58(78)51(35(3)69)64-53(46)73/h10-11,13-26,34-35,42,44,46-51,68-71H,5-9,12,27-33H2,1-4H3,(H,60,75)(H,61,79)(H,62,72)(H,63,76)(H,64,73)(H,65,74)/t34?,35?,42-,44+,46-,47?,48?,49?,50?,51?/m0/s1
InChIKey
AZBKFVKQEOXODI-ZPNPRQJESA-N
Compound name
methyl N-[(11R,18S,26S)-11-hydroxy-3,15-bis(1-hydroxyethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-26-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1118.5325 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1119.5398 307.8
[M+Na]+ 1141.5217 313.8
[M-H]- 1117.5252 302.6
[M+NH4]+ 1136.5663 307.4
[M+K]+ 1157.4957 297.6
[M+H-H2O]+ 1101.5298 275.9
[M+HCOO]- 1163.5307 307.2
[M+CH3COO]- 1177.5464 309.2
[M+Na-2H]- 1139.5072 313.3
[M]+ 1118.5320 325.7
[M]- 1118.5330 325.7
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.