CID 493711

N-[amino-bis(1-hydroxyethyl)-hexaoxo-(p-tolylmethyl)[?]yl]-4-[4-(4-octoxyphenyl)piperazin-1-yl]benzamide

Structural Information

Molecular Formula
C58H82N10O10
SMILES
CCCCCCCCOC1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)C5C[C@@H](CN5C(=O)C(NC(=O)C(NC(=O)C6CCCN6C(=O)C(NC4=O)C(C)O)CC7=CC=C(C=C7)C)C(C)O)N
InChI
InChI=1S/C58H82N10O10/c1-5-6-7-8-9-10-33-78-45-25-23-44(24-26-45)66-31-29-65(30-32-66)43-21-19-41(20-22-43)52(71)61-46-13-11-27-60-55(74)49-35-42(59)36-68(49)58(77)51(39(4)70)64-54(73)47(34-40-17-15-37(2)16-18-40)62-56(75)48-14-12-28-67(48)57(76)50(38(3)69)63-53(46)72/h15-26,38-39,42,46-51,69-70H,5-14,27-36,59H2,1-4H3,(H,60,74)(H,61,71)(H,62,75)(H,63,72)(H,64,73)/t38?,39?,42-,46-,47?,48?,49?,50?,51?/m0/s1
InChIKey
CGCBRFTZPDBKDU-DPJHJDOUSA-N
Compound name
N-[(18S,26S)-26-amino-3,15-bis(1-hydroxyethyl)-6-[(4-methylphenyl)methyl]-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-octoxyphenyl)piperazin-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1078.6216 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1079.6289 304.8
[M+Na]+ 1101.6108 309.7
[M-H]- 1077.6143 294.3
[M+NH4]+ 1096.6554 302.5
[M+K]+ 1117.5848 292.8
[M+H-H2O]+ 1061.6189 272.4
[M+HCOO]- 1123.6198 302.5
[M+CH3COO]- 1137.6355 304.5
[M+Na-2H]- 1099.5963 304.8
[M]+ 1078.6211 318.5
[M]- 1078.6221 318.5
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.