CID 493692

N-[amino-hydroxy-bis(1-hydroxyethyl)-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-4-[4-(4-pentoxyphenyl)piperazin-1-yl]benzamide

Structural Information

Molecular Formula
C55H76N10O12
SMILES
CCCCCOC1=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)C6C[C@H](CN6C(=O)C(NC4=O)C(C)O)O)CCC7=CC=C(C=C7)O)C(C)O)N
InChI
InChI=1S/C55H76N10O12/c1-4-5-6-28-77-42-20-16-39(17-21-42)63-26-24-62(25-27-63)38-14-12-36(13-15-38)49(70)58-43-8-7-23-57-52(73)45-29-37(56)31-64(45)54(75)47(33(2)66)61-51(72)44(22-11-35-9-18-40(68)19-10-35)59-53(74)46-30-41(69)32-65(46)55(76)48(34(3)67)60-50(43)71/h9-10,12-21,33-34,37,41,43-48,66-69H,4-8,11,22-32,56H2,1-3H3,(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
KUICXTDKQONOBJ-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-[4-(4-pentoxyphenyl)piperazin-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1068.5645 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1069.5718 297.7
[M+Na]+ 1091.5537 302.0
[M-H]- 1067.5572 287.1
[M+NH4]+ 1086.5983 295.2
[M+K]+ 1107.5277 286.4
[M+H-H2O]+ 1051.5618 266.0
[M+HCOO]- 1113.5627 295.3
[M+CH3COO]- 1127.5784 297.5
[M+Na-2H]- 1089.5392 297.9
[M]+ 1068.5640 309.4
[M]- 1068.5650 309.4
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.