CID 160666

Saicar

Structural Information

Molecular Formula
C13H19N4O12P
SMILES
C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1
InChIKey
NAQGHJTUZRHGAC-ZZZDFHIKSA-N
Compound name
(2S)-2-[[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

38
References

550
Patents

454.0737 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.08098 197.5
[M+Na]+ 477.06292 201.6
[M+NH4]+ 472.10752 199.2
[M+K]+ 493.03686 199.2
[M-H]- 453.06642 191.9
[M+Na-2H]- 475.04837 203.8
[M]+ 454.07315 196.9
[M]- 454.07425 196.9
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

patents stripe