CID 493705

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

Structural Information

Molecular Formula
C57H80N10O11
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)C7=CC=C(C=C7)CO)C(C)O)N
InChI
InChI=1S/C57H80N10O11/c1-4-5-6-7-8-9-32-78-44-24-22-43(23-25-44)65-30-28-64(29-31-65)42-20-18-40(19-21-42)51(71)60-45-12-10-26-59-53(73)47-33-41(58)34-67(47)57(77)49(37(3)70)62-55(75)50(39-16-14-38(35-68)15-17-39)63-54(74)46-13-11-27-66(46)56(76)48(36(2)69)61-52(45)72/h14-25,36-37,41,45-50,68-70H,4-13,26-35,58H2,1-3H3,(H,59,73)(H,60,71)(H,61,72)(H,62,75)(H,63,74)/t36?,37?,41-,45-,46?,47?,48?,49?,50?/m0/s1
InChIKey
MLDYOVYWMHFCCE-RKQIZZBHSA-N
Compound name
N-[(18S,26S)-26-amino-3,15-bis(1-hydroxyethyl)-6-[4-(hydroxymethyl)phenyl]-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

1080.6008 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1081.6081 301.8
[M+Na]+ 1103.5900 306.2
[M-H]- 1079.5935 291.0
[M+NH4]+ 1098.6346 299.2
[M+K]+ 1119.5640 290.1
[M+H-H2O]+ 1063.5981 269.5
[M+HCOO]- 1125.5990 299.3
[M+CH3COO]- 1139.6147 301.4
[M+Na-2H]- 1101.5755 301.7
[M]+ 1080.6003 314.2
[M]- 1080.6013 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.