CID 493710

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

Structural Information

Molecular Formula
C58H80N10O11
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=O)C(C)O)N
InChI
InChI=1S/C58H80N10O11/c1-4-5-6-7-8-9-32-79-45-24-22-44(23-25-45)66-30-28-65(29-31-66)43-20-18-41(19-21-43)52(72)61-46-12-10-26-60-55(75)49-34-42(59)35-68(49)58(78)51(38(3)71)64-54(74)47(33-39-14-16-40(36-69)17-15-39)62-56(76)48-13-11-27-67(48)57(77)50(37(2)70)63-53(46)73/h14-25,36-38,42,46-51,70-71H,4-13,26-35,59H2,1-3H3,(H,60,75)(H,61,72)(H,62,76)(H,63,73)(H,64,74)/t37?,38?,42-,46-,47?,48?,49?,50?,51?/m0/s1
InChIKey
BKKDQGICFUVZEJ-RNCCPFBQSA-N
Compound name
N-[(18S,26S)-26-amino-6-[(4-formylphenyl)methyl]-3,15-bis(1-hydroxyethyl)-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

1092.6008 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1093.6081 304.7
[M+Na]+ 1115.5900 309.2
[M-H]- 1091.5935 294.2
[M+NH4]+ 1110.6346 302.2
[M+K]+ 1131.5640 292.3
[M+H-H2O]+ 1075.5981 272.4
[M+HCOO]- 1137.5990 302.2
[M+CH3COO]- 1151.6147 304.2
[M+Na-2H]- 1113.5755 304.4
[M]+ 1092.6003 317.4
[M]- 1092.6013 317.4
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.