CID 28675

Amicetin

Structural Information

Molecular Formula
C29H42N6O9
SMILES
C[C@@H]1[C@H](CC[C@@H](O1)N2C=CC(=NC2=O)NC(=O)C3=CC=C(C=C3)NC(=O)[C@](C)(CO)N)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)N(C)C)O)O
InChI
InChI=1S/C29H42N6O9/c1-15-19(44-26-24(38)23(37)22(34(4)5)16(2)43-26)10-11-21(42-15)35-13-12-20(33-28(35)41)32-25(39)17-6-8-18(9-7-17)31-27(40)29(3,30)14-36/h6-9,12-13,15-16,19,21-24,26,36-38H,10-11,14,30H2,1-5H3,(H,31,40)(H,32,33,39,41)/t15-,16-,19+,21-,22-,23+,24-,26-,29+/m1/s1
InChIKey
HDNVYHWHCVTDIV-ZENIWSRCSA-N
Compound name
4-[[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]amino]-N-[1-[(2R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

30
References

298
Patents

618.30133 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.30861 247.8
[M+Na]+ 641.29055 250.0
[M-H]- 617.29405 242.6
[M+NH4]+ 636.33515 248.5
[M+K]+ 657.26449 243.8
[M+H-H2O]+ 601.29859 232.4
[M+HCOO]- 663.29953 250.0
[M+CH3COO]- 677.31518 277.6
[M+Na-2H]- 639.27600 273.1
[M]+ 618.30078 267.7
[M]- 618.30188 267.7
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

patents stripe