CID 493694

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

Structural Information

Molecular Formula
C51H68N10O12
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)OC)N)C(C)O)CCC7=CC=C(C=C7)O)O)O
InChI
InChI=1S/C51H68N10O12/c1-29(62)43-50(71)60-27-33(52)25-41(60)48(69)53-20-4-5-39(54-45(66)32-9-11-34(12-10-32)58-21-23-59(24-22-58)35-13-17-38(73-3)18-14-35)46(67)56-44(30(2)63)51(72)61-28-37(65)26-42(61)49(70)55-40(47(68)57-43)19-8-31-6-15-36(64)16-7-31/h6-7,9-18,29-30,33,37,39-44,62-65H,4-5,8,19-28,52H2,1-3H3,(H,53,69)(H,54,66)(H,55,70)(H,56,67)(H,57,68)/t29?,30?,33-,37+,39-,40?,41?,42?,43?,44?/m0/s1
InChIKey
CJEKAUQJELWBTN-MCLSXNHCSA-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-methoxyphenyl)piperazin-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1012.50183 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1013.5091 287.8
[M+Na]+ 1035.4910 292.0
[M-H]- 1011.4946 277.0
[M+NH4]+ 1030.5357 285.3
[M+K]+ 1051.4650 276.8
[M+H-H2O]+ 995.49909 256.3
[M+HCOO]- 1057.5000 285.6
[M+CH3COO]- 1071.5157 288.0
[M+Na-2H]- 1033.4765 287.5
[M]+ 1012.5013 299.4
[M]- 1012.5024 299.4
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.