CID 5326872

Bst

Structural Information

Molecular Formula
C17H30N8O6
SMILES
CN(CC[C@@H](CC(=O)N[C@H]1CC[C@@H](O[C@@H]1C(=O)O)N2C=C[C@@](NC2=O)(N)O)N)C(=N)N
InChI
InChI=1S/C17H30N8O6/c1-24(15(19)20)6-4-9(18)8-11(26)22-10-2-3-12(31-13(10)14(27)28)25-7-5-17(21,30)23-16(25)29/h5,7,9-10,12-13,30H,2-4,6,8,18,21H2,1H3,(H3,19,20)(H,22,26)(H,23,29)(H,27,28)/t9-,10-,12+,13-,17-/m0/s1
InChIKey
QSMWUGOKUZBWMG-HXYLPHSESA-N
Compound name
(2S,3S,6R)-3-[[(3S)-3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-[(6S)-6-amino-6-hydroxy-2-oxo-1H-pyrimidin-3-yl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.22882 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.23610 201.3
[M+Na]+ 465.21804 199.8
[M-H]- 441.22154 201.1
[M+NH4]+ 460.26264 203.9
[M+K]+ 481.19198 201.2
[M+H-H2O]+ 425.22608 192.6
[M+HCOO]- 487.22702 212.3
[M+CH3COO]- 501.24267 245.5
[M+Na-2H]- 463.20349 234.7
[M]+ 442.22827 226.3
[M]- 442.22937 226.3
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.