CID 493684

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

Structural Information

Molecular Formula
C45H64N8O11
SMILES
CCCCCC1=CC=C(C=C1)C(=O)N[C@H]2CCCNC(=O)C3C[C@@H](CN3C(=O)C(NC(=O)C(NC(=O)C4C[C@H](CN4C(=O)C(NC2=O)C(C)O)O)CCC5=CC=C(C=C5)O)C(C)O)N
InChI
InChI=1S/C45H64N8O11/c1-4-5-6-8-27-10-15-29(16-11-27)39(58)48-33-9-7-20-47-42(61)35-21-30(46)23-52(35)44(63)37(25(2)54)51-41(60)34(19-14-28-12-17-31(56)18-13-28)49-43(62)36-22-32(57)24-53(36)45(64)38(26(3)55)50-40(33)59/h10-13,15-18,25-26,30,32-38,54-57H,4-9,14,19-24,46H2,1-3H3,(H,47,61)(H,48,58)(H,49,62)(H,50,59)(H,51,60)/t25?,26?,30-,32+,33-,34?,35?,36?,37?,38?/m0/s1
InChIKey
XDWLTBFPSDZZEA-WIQVJLCDSA-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-pentylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

892.4695 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.47678 285.8
[M+Na]+ 915.45872 289.1
[M-H]- 891.46222 276.2
[M+NH4]+ 910.50332 283.4
[M+K]+ 931.43266 276.3
[M+H-H2O]+ 875.46676 255.0
[M+HCOO]- 937.46770 283.9
[M+CH3COO]- 951.48335 286.5
[M+Na-2H]- 913.44417 287.2
[M]+ 892.46895 294.6
[M]- 892.47005 294.6
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.