CID 198452

Glycinothricin

Structural Information

Molecular Formula
C17H29N7O8
SMILES
CN1C[C@H]([C@@H]2[C@@H](C1=O)N=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)N(C)C(=O)CN)O
InChI
InChI=1S/C17H29N7O8/c1-23-4-6(26)9-10(15(23)29)21-17(20-9)22-14-11(24(2)8(27)3-18)12(28)13(32-16(19)30)7(5-25)31-14/h6-7,9-14,25-26,28H,3-5,18H2,1-2H3,(H2,19,30)(H2,20,21,22)/t6-,7-,9-,10+,11-,12+,13+,14-/m1/s1
InChIKey
IGGCBWFVVFZDLU-HZSGZFBJSA-N
Compound name
[(2R,3R,4S,5R,6R)-6-[[(3aS,7R,7aS)-7-hydroxy-5-methyl-4-oxo-3a,6,7,7a-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]amino]-5-[(2-aminoacetyl)-methylamino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.20776 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.21504 210.5
[M+Na]+ 482.19698 209.9
[M-H]- 458.20048 201.1
[M+NH4]+ 477.24158 209.2
[M+K]+ 498.17092 210.9
[M+H-H2O]+ 442.20502 196.7
[M+HCOO]- 504.20596 211.4
[M+CH3COO]- 518.22161 243.0
[M+Na-2H]- 480.18243 227.3
[M]+ 459.20721 220.0
[M]- 459.20831 220.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.