CID 71301204

Dtxsid80144956

Structural Information

Molecular Formula
C21H41N5O11
SMILES
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1NC(=O)CCCN)O)O[C@H]2[C@@H]([C@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N
InChI
InChI=1S/C21H41N5O11/c22-3-1-2-11(28)26-8-4-7(24)18(36-20-12(25)16(32)14(30)9(5-23)34-20)19(13(8)29)37-21-17(33)15(31)10(6-27)35-21/h7-10,12-21,27,29-33H,1-6,22-25H2,(H,26,28)/t7-,8+,9-,10-,12-,13-,14-,15+,16-,17-,18+,19+,20-,21+/m1/s1
InChIKey
CILQDQXYCHSCFU-IIHWURJZSA-N
Compound name
4-amino-N-[(1S,2R,3S,4S,5R)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.2803 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.28758 227.6
[M+Na]+ 562.26952 227.0
[M-H]- 538.27302 221.0
[M+NH4]+ 557.31412 227.7
[M+K]+ 578.24346 236.0
[M+H-H2O]+ 522.27756 216.8
[M+HCOO]- 584.27850 229.4
[M+CH3COO]- 598.29415 233.5
[M+Na-2H]- 560.25497 256.6
[M]+ 539.27975 234.7
[M]- 539.28085 234.7
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.