CID 128757

Isocoformycin

Structural Information

Molecular Formula
C11H16N4O5
SMILES
C1C(N=CNC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-5-1-7(17)12-3-13-10(5)15/h3-4,6-9,11,16-19H,1-2H2,(H,12,13)/t6-,7?,8-,9-,11-/m1/s1
InChIKey
KINKUHCNMYKMHT-VDZCSFMGSA-N
Compound name
(2R,3R,4S,5R)-2-(7-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

284.11206 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.11934 164.0
[M+Na]+ 307.10128 170.3
[M-H]- 283.10478 163.3
[M+NH4]+ 302.14588 173.7
[M+K]+ 323.07522 170.9
[M+H-H2O]+ 267.10932 154.7
[M+HCOO]- 329.11026 173.4
[M+CH3COO]- 343.12591 172.1
[M+Na-2H]- 305.08673 162.5
[M]+ 284.11151 158.0
[M]- 284.11261 158.0
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