CID 493686

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

Structural Information

Molecular Formula
C49H80N8O11
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@H]1CCCNC(=O)C2C[C@@H](CN2C(=O)C(NC(=O)C(NC(=O)C3C[C@H](CN3C(=O)C(NC1=O)C(C)O)O)CCC4=CC=C(C=C4)O)C(C)O)N
InChI
InChI=1S/C49H80N8O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-41(62)52-37-18-17-26-51-46(65)39-27-34(50)29-56(39)48(67)42(31(2)58)55-45(64)38(25-22-33-20-23-35(60)24-21-33)53-47(66)40-28-36(61)30-57(40)49(68)43(32(3)59)54-44(37)63/h20-21,23-24,31-32,34,36-40,42-43,58-61H,4-19,22,25-30,50H2,1-3H3,(H,51,65)(H,52,62)(H,53,66)(H,54,63)(H,55,64)/t31?,32?,34-,36+,37-,38?,39?,40?,42?,43?/m0/s1
InChIKey
AKIUWPUJGFBMAN-SBOBWMIBSA-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]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

956.59467 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.60195 303.7
[M+Na]+ 979.58389 305.3
[M-H]- 955.58739 292.6
[M+NH4]+ 974.62849 300.0
[M+K]+ 995.55783 292.4
[M+H-H2O]+ 939.59193 272.9
[M+HCOO]- 1001.5929 300.1
[M+CH3COO]- 1015.6085 302.4
[M+Na-2H]- 977.56934 304.4
[M]+ 956.59412 307.2
[M]- 956.59522 307.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.