CID 493698

N-[amino-hydroxy-bis(1-hydroxyethyl)-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-4-[methyl-[2-(n-methyl-4-pentoxy-anilino)ethyl]amino]benzamide

Structural Information

Molecular Formula
C55H78N10O12
SMILES
CCCCCOC1=CC=C(C=C1)N(C)CCN(C)C2=CC=C(C=C2)C(=O)N[C@H]3CCCNC(=O)C4C[C@@H](CN4C(=O)C(NC(=O)C(NC(=O)C5C[C@H](CN5C(=O)C(NC3=O)C(C)O)O)CCC6=CC=C(C=C6)O)C(C)O)N
InChI
InChI=1S/C55H78N10O12/c1-6-7-8-28-77-42-22-18-39(19-23-42)63(5)27-26-62(4)38-16-14-36(15-17-38)49(70)58-43-10-9-25-57-52(73)45-29-37(56)31-64(45)54(75)47(33(2)66)61-51(72)44(24-13-35-11-20-40(68)21-12-35)59-53(74)46-30-41(69)32-65(46)55(76)48(34(3)67)60-50(43)71/h11-12,14-23,33-34,37,41,43-48,66-69H,6-10,13,24-32,56H2,1-5H3,(H,57,73)(H,58,70)(H,59,74)(H,60,71)(H,61,72)/t33?,34?,37-,41+,43-,44?,45?,46?,47?,48?/m0/s1
InChIKey
XQZLASJTDBHPFV-TXVJRVKASA-N
Compound name
N-[(11R,18S,26S)-26-amino-11-hydroxy-3,15-bis(1-hydroxyethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[methyl-[2-(N-methyl-4-pentoxyanilino)ethyl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1070.5801 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1071.5874 314.9
[M+Na]+ 1093.5693 318.6
[M-H]- 1069.5728 308.5
[M+NH4]+ 1088.6139 313.6
[M+K]+ 1109.5433 305.1
[M+H-H2O]+ 1053.5774 282.5
[M+HCOO]- 1115.5783 313.2
[M+CH3COO]- 1129.5940 315.0
[M+Na-2H]- 1091.5548 323.5
[M]+ 1070.5796 332.9
[M]- 1070.5806 332.9
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.