CID 493712

N-[(18s,26s)-26-amino-3,15-bis(hydroxyethyl)-2,5,8,14,17,23-hexaoxo-6-(4-pyridylmethoxy)-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
C56H79N11O11
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)OCC7=CC=NC=C7)C(C)O)N
InChI
InChI=1S/C56H79N11O11/c1-4-5-6-7-8-9-32-77-43-20-18-42(19-21-43)65-30-28-64(29-31-65)41-16-14-39(15-17-41)49(70)60-44-12-10-24-59-51(72)46-33-40(57)34-67(46)56(76)48(37(3)69)62-53(74)54(78-35-38-22-25-58-26-23-38)63-52(73)45-13-11-27-66(45)55(75)47(36(2)68)61-50(44)71/h14-23,25-26,36-37,40,44-48,54,68-69H,4-13,24,27-35,57H2,1-3H3,(H,59,72)(H,60,70)(H,61,71)(H,62,74)(H,63,73)/t36?,37?,40-,44-,45?,46?,47?,48?,54?/m0/s1
InChIKey
HSXWZSTYZSRYPE-ULCBVUQESA-N
Compound name
N-[(18S,26S)-26-amino-3,15-bis(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-6-(pyridin-4-ylmethoxy)-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

1081.5961 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1082.6034 297.9
[M+Na]+ 1104.5853 301.9
[M-H]- 1080.5888 285.7
[M+NH4]+ 1099.6299 294.8
[M+K]+ 1120.5593 284.9
[M+H-H2O]+ 1064.5934 265.6
[M+HCOO]- 1126.5943 294.9
[M+CH3COO]- 1140.6100 297.0
[M+Na-2H]- 1102.5708 295.0
[M]+ 1081.5956 309.2
[M]- 1081.5966 309.2
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.