CID 493682

Diamino-hydroxy-bis(1-hydroxyethyl)-[2-(4-hydroxyphenyl)ethyl][?]hexone

Structural Information

Molecular Formula
C33H50N8O10
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)N)N)C(C)O)CCC4=CC=C(C=C4)O)O)O
InChI
InChI=1S/C33H50N8O10/c1-16(42)26-33(51)41-15-21(45)13-25(41)31(49)37-23(10-7-18-5-8-20(44)9-6-18)29(47)39-27(17(2)43)32(50)40-14-19(34)12-24(40)30(48)36-11-3-4-22(35)28(46)38-26/h5-6,8-9,16-17,19,21-27,42-45H,3-4,7,10-15,34-35H2,1-2H3,(H,36,48)(H,37,49)(H,38,46)(H,39,47)/t16?,17?,19-,21+,22-,23?,24?,25?,26?,27?/m0/s1
InChIKey
WFEYCRZGLGUJIB-LEFFZNQZSA-N
Compound name
(11R,18S,26S)-18,26-diamino-11-hydroxy-3,15-bis(1-hydroxyethyl)-6-[2-(4-hydroxyphenyl)ethyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

718.365 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.37228 258.6
[M+Na]+ 741.35422 260.4
[M-H]- 717.35772 246.2
[M+NH4]+ 736.39882 255.0
[M+K]+ 757.32816 250.5
[M+H-H2O]+ 701.36226 229.2
[M+HCOO]- 763.36320 256.1
[M+CH3COO]- 777.37885 259.4
[M+Na-2H]- 739.33967 257.2
[M]+ 718.36445 260.7
[M]- 718.36555 260.7
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.