CID 493683

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

Structural Information

Molecular Formula
C40H54N8O11
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=CC=C4)N)C(C)O)CCC5=CC=C(C=C5)O)O)O
InChI
InChI=1S/C40H54N8O11/c1-21(49)32-39(58)47-19-25(41)17-30(47)37(56)42-16-6-9-28(43-34(53)24-7-4-3-5-8-24)35(54)45-33(22(2)50)40(59)48-20-27(52)18-31(48)38(57)44-29(36(55)46-32)15-12-23-10-13-26(51)14-11-23/h3-5,7-8,10-11,13-14,21-22,25,27-33,49-52H,6,9,12,15-20,41H2,1-2H3,(H,42,56)(H,43,53)(H,44,57)(H,45,54)(H,46,55)/t21?,22?,25-,27+,28-,29?,30?,31?,32?,33?/m0/s1
InChIKey
IZUPTUMNGZGKPR-SBXKKIMGSA-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]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

822.3912 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.39848 271.0
[M+Na]+ 845.38042 273.9
[M-H]- 821.38392 261.0
[M+NH4]+ 840.42502 268.4
[M+K]+ 861.35436 262.2
[M+H-H2O]+ 805.38846 240.1
[M+HCOO]- 867.38940 269.2
[M+CH3COO]- 881.40505 272.1
[M+Na-2H]- 843.36587 271.4
[M]+ 822.39065 279.2
[M]- 822.39175 279.2
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.