CID 46937017

Ns00073108

Structural Information

Molecular Formula
C31H61N7O14
SMILES
C1C[C@H](CNC1)CNCCO[C@@H]2[C@@H]([C@H](O[C@H]2O[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)O[C@@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CN)O)O)N
InChI
InChI=1S/C31H61N7O14/c32-7-15-21(42)23(44)18(35)29(47-15)51-26-17(11-40)49-31(28(26)46-5-4-38-9-12-2-1-3-37-8-12)52-27-20(41)13(33)6-14(34)25(27)50-30-19(36)24(45)22(43)16(10-39)48-30/h12-31,37-45H,1-11,32-36H2/t12-,13-,14+,15+,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+/m1/s1
InChIKey
AHJDGUQMOYBKDU-WUTRCVLTSA-N
Compound name
(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,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-2-(hydroxymethyl)-4-[2-[[(3R)-piperidin-3-yl]methylamino]ethoxy]oxolan-3-yl]oxyoxane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

755.4277 Da
Monoisotopic Mass

-8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.43498 260.1
[M+Na]+ 778.41692 257.8
[M-H]- 754.42042 251.2
[M+NH4]+ 773.46152 259.0
[M+K]+ 794.39086 269.3
[M+H-H2O]+ 738.42496 250.9
[M+HCOO]- 800.42590 259.9
[M+CH3COO]- 814.44155 263.2
[M+Na-2H]- 776.40237 291.4
[M]+ 755.42715 263.6
[M]- 755.42825 263.6
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.