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 196.6
[M+Na]+ 447.18368 197.6
[M-H]- 423.18718 198.9
[M+NH4]+ 442.22828 198.6
[M+K]+ 463.15762 191.5
[M+H-H2O]+ 407.19172 188.6
[M+HCOO]- 469.19266 212.0
[M+CH3COO]- 483.20831 230.8
[M+Na-2H]- 445.16913 196.3
[M]+ 424.19391 189.3
[M]- 424.19501 189.3
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.