CID 135445969

Immucillin g

Structural Information

Molecular Formula
C11H15N5O4
SMILES
C1=C(C2=C(N1)C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](N3)CO)O)O
InChI
InChI=1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8-,9+/m1/s1
InChIKey
KBIDJCVAURJXFG-PVEDRDFWSA-N
Compound name
2-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

104
Patents

281.1124 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11968 162.4
[M+Na]+ 304.10162 170.3
[M+NH4]+ 299.14622 165.3
[M+K]+ 320.07556 172.9
[M-H]- 280.10512 159.7
[M+Na-2H]- 302.08707 162.1
[M]+ 281.11185 161.9
[M]- 281.11295 161.9
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