CID 49768044

Dkb-2ahb

Structural Information

Molecular Formula
C26H51N7O12
SMILES
C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)NC(=O)[C@H](CCN)O)O)NC(=O)[C@H](CCN)O)N)N
InChI
InChI=1S/C26H51N7O12/c27-5-3-14(35)23(40)32-13-7-12(31)21(44-25-11(30)2-1-10(8-29)42-25)20(39)22(13)45-26-19(38)17(18(37)16(9-34)43-26)33-24(41)15(36)4-6-28/h10-22,25-26,34-39H,1-9,27-31H2,(H,32,40)(H,33,41)/t10-,11+,12-,13+,14-,15-,16+,17-,18+,19+,20-,21+,22-,25+,26+/m0/s1
InChIKey
NGYCHQPYNNXVSY-OKHZVTBOSA-N
Compound name
(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.35956 Da
Monoisotopic Mass

-7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.36684 245.6
[M+Na]+ 676.34878 242.1
[M-H]- 652.35228 239.9
[M+NH4]+ 671.39338 245.1
[M+K]+ 692.32272 249.7
[M+H-H2O]+ 636.35682 232.9
[M+HCOO]- 698.35776 246.4
[M+CH3COO]- 712.37341 249.9
[M+Na-2H]- 674.33423 283.3
[M]+ 653.35901 258.4
[M]- 653.36011 258.4
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.