CID 3060482

78162-87-5

Structural Information

Molecular Formula
C18H28N8O8
SMILES
C1=CC(OC(C1NC(=O)C(CO)N)C(CC(CN=C(N)N)O)(C(=O)O)O)N2C=CC(=NC2=O)N
InChI
InChI=1S/C18H28N8O8/c19-9(7-27)14(29)24-10-1-2-12(26-4-3-11(20)25-17(26)32)34-13(10)18(33,15(30)31)5-8(28)6-23-16(21)22/h1-4,8-10,12-13,27-28,33H,5-7,19H2,(H,24,29)(H,30,31)(H2,20,25,32)(H4,21,22,23)
InChIKey
HNOHJRMHJUPCHB-UHFFFAOYSA-N
Compound name
2-[3-[(2-amino-3-hydroxypropanoyl)amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-yl]-5-(diaminomethylideneamino)-2,4-dihydroxypentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.203 Da
Monoisotopic Mass

-7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.21028 214.0
[M+Na]+ 507.19222 214.0
[M-H]- 483.19572 208.3
[M+NH4]+ 502.23682 214.4
[M+K]+ 523.16616 212.9
[M+H-H2O]+ 467.20026 196.8
[M+HCOO]- 529.20120 216.3
[M+CH3COO]- 543.21685 251.5
[M+Na-2H]- 505.17767 240.7
[M]+ 484.20245 235.8
[M]- 484.20355 235.8
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.