CID 46906038

Chebi:57697

Structural Information

Molecular Formula
C17H26N7O6
SMILES
C[N+](=C(N)N)CCC(CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=O)NC2=O)N
InChI
InChI=1S/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H6,19,20,21,22,25,26,27,28,29)/p+1/t9?,10-,13+,14-/m0/s1
InChIKey
HVPLCWPIAWYGIG-LBLJTAPMSA-O
Compound name
[3-amino-5-[[(2S,3S,6R)-2-carboxy-6-(2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl]amino]-5-oxopentyl]-(diaminomethylidene)-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.19446 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.20174 192.3
[M+Na]+ 447.18368 196.8
[M+NH4]+ 442.22828 192.6
[M+K]+ 463.15762 199.3
[M-H]- 423.18718 194.4
[M+Na-2H]- 445.16913 191.9
[M]+ 424.19391 192.5
[M]- 424.19501 192.5
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.