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]+ 540.287576 227.6
[M+Na]+ 562.269518 227.0
[M-H]- 538.273024 221.0
[M+NH4]+ 557.314123 227.7
[M+K]+ 578.243458 236.0
[M+H-H2O]+ 522.277560 216.8
[M+HCOO]- 584.278501 229.4
[M+CH3COO]- 598.294151 233.5
[M+Na-2H]- 560.254966 256.6
[M]+ 539.27975142 234.7
[M]- 539.28084858 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.