CID 512278

2-amino-5-guanidino-n-[[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(2s,3s,4r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl]pentanamide

Structural Information

Molecular Formula
C18H35N5O11
SMILES
C(CC(C(=O)NC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)N)CN=C(N)N
InChI
InChI=1S/C18H35N5O11/c19-6(2-1-3-22-18(20)21)15(31)23-4-7-9(25)11(27)13(29)16(32-7)34-17-14(30)12(28)10(26)8(5-24)33-17/h6-14,16-17,24-30H,1-5,19H2,(H,23,31)(H4,20,21,22)/t6?,7-,8-,9-,10+,11+,12-,13-,14+,16-,17+/m1/s1
InChIKey
PMDMWDGCAWBGAJ-XITDJWJVSA-N
Compound name
2-amino-5-(diaminomethylideneamino)-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.2333 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.24058 218.4
[M+Na]+ 520.22252 216.5
[M-H]- 496.22602 212.0
[M+NH4]+ 515.26712 218.1
[M+K]+ 536.19646 221.3
[M+H-H2O]+ 480.23056 207.1
[M+HCOO]- 542.23150 220.1
[M+CH3COO]- 556.24715 251.3
[M+Na-2H]- 518.20797 250.5
[M]+ 497.23275 228.7
[M]- 497.23385 228.7
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.