CID 90657154

2'''-acetyl-6'''-hydroxyparomomycin

Structural Information

Molecular Formula
C25H46N4O16
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](C[C@@H]([C@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)N)N)N)O)CO)CO)O)O
InChI
InChI=1S/C25H46N4O16/c1-6(33)29-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(26)2-8(27)20(22)43-23-12(28)17(37)15(35)9(3-30)40-23/h7-25,30-32,34-39H,2-5,26-28H2,1H3,(H,29,33)/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1
InChIKey
BTGHERUFBGVQJR-KVQCZYKRSA-N
Compound name
N-[(2R,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

658.2909 Da
Monoisotopic Mass

-8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.29818 242.3
[M+Na]+ 681.28012 242.7
[M+NH4]+ 676.32472 243.0
[M+K]+ 697.25406 245.1
[M-H]- 657.28362 235.7
[M+Na-2H]- 679.26557 258.9
[M]+ 658.29035 241.2
[M]- 658.29145 241.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.