CID 46173950

2'''-acetyl-6'''-hydroxyneomycin c(4+)

Structural Information

Molecular Formula
C25H47N5O15
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)CN)O)O)N)N)N)O)CO)CO)O)O
InChI
InChI=1S/C25H47N5O15/c1-6(33)30-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(27)2-8(28)20(22)43-23-12(29)17(37)15(35)9(3-26)40-23/h7-25,31-32,34-39H,2-5,26-29H2,1H3,(H,30,33)/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1
InChIKey
UGNMCGGITJEYFO-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-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-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

0
References

0
Patents

657.3069 Da
Monoisotopic Mass

-8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.31418 248.2
[M+Na]+ 680.29612 246.3
[M-H]- 656.29962 242.1
[M+NH4]+ 675.34072 248.0
[M+K]+ 696.27006 256.8
[M+H-H2O]+ 640.30416 240.6
[M+HCOO]- 702.30510 249.3
[M+CH3COO]- 716.32075 252.9
[M+Na-2H]- 678.28157 279.6
[M]+ 657.30635 252.9
[M]- 657.30745 252.9
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.