CID 493709

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

Structural Information

Molecular Formula
C57H81N11O10
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)N)C(C)O)N
InChI
InChI=1S/C57H81N11O10/c1-4-5-6-7-8-9-32-78-44-24-22-43(23-25-44)66-30-28-65(29-31-66)42-20-16-39(17-21-42)51(71)61-45-12-10-26-60-54(74)48-34-41(59)35-68(48)57(77)50(37(3)70)64-53(73)46(33-38-14-18-40(58)19-15-38)62-55(75)47-13-11-27-67(47)56(76)49(36(2)69)63-52(45)72/h14-25,36-37,41,45-50,69-70H,4-13,26-35,58-59H2,1-3H3,(H,60,74)(H,61,71)(H,62,75)(H,63,72)(H,64,73)/t36?,37?,41-,45-,46?,47?,48?,49?,50?/m0/s1
InChIKey
FBRYSKCXUDIRRY-RKQIZZBHSA-N
Compound name
N-[(18S,26S)-26-amino-6-[(4-aminophenyl)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

1079.6168 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1080.6241 303.8
[M+Na]+ 1102.6060 308.2
[M-H]- 1078.6095 293.0
[M+NH4]+ 1097.6506 301.4
[M+K]+ 1118.5800 293.2
[M+H-H2O]+ 1062.6141 271.3
[M+HCOO]- 1124.6150 301.4
[M+CH3COO]- 1138.6307 303.3
[M+Na-2H]- 1100.5915 305.8
[M]+ 1079.6163 318.0
[M]- 1079.6173 318.0
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.