CID 493708

N-[(18s,26s,6r,11r)-26-amino-3,15-bis(hydroxyethyl)-11-hydroxy-2,5,8,14,17,23-hexaoxo-6-(phenylmethoxy)-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0<9,13>]heptacos-18-yl]{4-[4-(4-octyloxyphenyl)piperazinyl]phenyl}carboxamide

Structural Information

Molecular Formula
C57H80N10O12
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@H](NC(=O)C6C[C@H](CN6C(=O)C(NC4=O)C(C)O)O)OCC7=CC=CC=C7)C(C)O)N
InChI
InChI=1S/C57H80N10O12/c1-4-5-6-7-8-12-30-78-44-23-21-42(22-24-44)65-28-26-64(27-29-65)41-19-17-39(18-20-41)50(71)60-45-16-13-25-59-52(73)46-31-40(58)33-66(46)56(76)49(37(3)69)62-54(75)55(79-35-38-14-10-9-11-15-38)63-53(74)47-32-43(70)34-67(47)57(77)48(36(2)68)61-51(45)72/h9-11,14-15,17-24,36-37,40,43,45-49,55,68-70H,4-8,12-13,16,25-35,58H2,1-3H3,(H,59,73)(H,60,71)(H,61,72)(H,62,75)(H,63,74)/t36?,37?,40-,43+,45-,46?,47?,48?,49?,55+/m0/s1
InChIKey
VZXANEVBWBIFMR-CXFOCJDUSA-N
Compound name
N-[(6R,11R,18S,26S)-26-amino-11-hydroxy-3,15-bis(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-6-phenylmethoxy-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

1096.5957 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1097.6030 302.7
[M+Na]+ 1119.5849 306.9
[M-H]- 1095.5884 292.0
[M+NH4]+ 1114.6295 300.1
[M+K]+ 1135.5589 290.8
[M+H-H2O]+ 1079.5930 270.6
[M+HCOO]- 1141.5939 300.1
[M+CH3COO]- 1155.6096 302.2
[M+Na-2H]- 1117.5704 302.6
[M]+ 1096.5952 314.2
[M]- 1096.5962 314.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.