CID 493690

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

Structural Information

Molecular Formula
C42H59N9O11
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)N(C)C)N)C(C)O)CCC5=CC=C(C=C5)O)O)O
InChI
InChI=1S/C42H59N9O11/c1-22(52)34-41(61)50-20-26(43)18-32(50)39(59)44-17-5-6-30(45-36(56)25-10-12-27(13-11-25)49(3)4)37(57)47-35(23(2)53)42(62)51-21-29(55)19-33(51)40(60)46-31(38(58)48-34)16-9-24-7-14-28(54)15-8-24/h7-8,10-15,22-23,26,29-35,52-55H,5-6,9,16-21,43H2,1-4H3,(H,44,59)(H,45,56)(H,46,60)(H,47,57)(H,48,58)/t22?,23?,26-,29+,30-,31?,32?,33?,34?,35?/m0/s1
InChIKey
LOOIFCBECNKXQI-BFDWZLFUSA-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-(dimethylamino)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

865.4334 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.44068 282.5
[M+Na]+ 888.42262 285.2
[M-H]- 864.42612 273.6
[M+NH4]+ 883.46722 280.3
[M+K]+ 904.39656 273.3
[M+H-H2O]+ 848.43066 251.5
[M+HCOO]- 910.43160 280.7
[M+CH3COO]- 924.44725 283.4
[M+Na-2H]- 886.40807 286.2
[M]+ 865.43285 294.1
[M]- 865.43395 294.1
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.