CID 493691

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

Structural Information

Molecular Formula
C50H66N10O12
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)O)N)C(C)O)CCC7=CC=C(C=C7)O)O)O
InChI
InChI=1S/C50H66N10O12/c1-28(61)42-49(71)59-26-32(51)24-40(59)47(69)52-19-3-4-38(53-44(66)31-8-10-33(11-9-31)57-20-22-58(23-21-57)34-12-16-36(64)17-13-34)45(67)55-43(29(2)62)50(72)60-27-37(65)25-41(60)48(70)54-39(46(68)56-42)18-7-30-5-14-35(63)15-6-30/h5-6,8-17,28-29,32,37-43,61-65H,3-4,7,18-27,51H2,1-2H3,(H,52,69)(H,53,66)(H,54,70)(H,55,67)(H,56,68)/t28?,29?,32-,37+,38-,39?,40?,41?,42?,43?/m0/s1
InChIKey
XGZZPXAADPUZMX-LYFICMTBSA-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-hydroxyphenyl)piperazin-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

998.48615 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 999.49343 283.6
[M+Na]+ 1021.4754 287.6
[M-H]- 997.47887 272.7
[M+NH4]+ 1016.5200 281.0
[M+K]+ 1037.4493 273.3
[M+H-H2O]+ 981.48341 252.2
[M+HCOO]- 1043.4844 281.5
[M+CH3COO]- 1057.5000 283.9
[M+Na-2H]- 1019.4608 283.4
[M]+ 998.48560 294.9
[M]- 998.48670 294.9
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.