CID 493697

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

Structural Information

Molecular Formula
C57H72N10O12
SMILES
CC(C1C(=O)N2C[C@@H](CC2C(=O)NC(C(=O)NC(C(=O)N3C[C@H](CC3C(=O)NCCC[C@@H](C(=O)N1)NC(=O)C4=CC=C(C=C4)N5CCN(CC5)C6=CC=C(C=C6)OCC7=CC=CC=C7)N)C(C)O)CCC8=CC=C(C=C8)O)O)O
InChI
InChI=1S/C57H72N10O12/c1-34(68)49-56(77)66-31-39(58)29-47(66)54(75)59-24-6-9-45(60-51(72)38-13-15-40(16-14-38)64-25-27-65(28-26-64)41-17-21-44(22-18-41)79-33-37-7-4-3-5-8-37)52(73)62-50(35(2)69)57(78)67-32-43(71)30-48(67)55(76)61-46(53(74)63-49)23-12-36-10-19-42(70)20-11-36/h3-5,7-8,10-11,13-22,34-35,39,43,45-50,68-71H,6,9,12,23-33,58H2,1-2H3,(H,59,75)(H,60,72)(H,61,76)(H,62,73)(H,63,74)/t34?,35?,39-,43+,45-,46?,47?,48?,49?,50?/m0/s1
InChIKey
IZSQYJHDKUOYKS-XNDCHGBCSA-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-phenylmethoxyphenyl)piperazin-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1088.5331 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1089.5404 289.6
[M+Na]+ 1111.5223 295.4
[M-H]- 1087.5258 280.4
[M+NH4]+ 1106.5669 288.1
[M+K]+ 1127.4963 279.6
[M+H-H2O]+ 1071.5304 257.7
[M+HCOO]- 1133.5313 288.4
[M+CH3COO]- 1147.5470 290.6
[M+Na-2H]- 1109.5078 291.2
[M]+ 1088.5326 305.8
[M]- 1088.5336 305.8
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.