CID 125913

Adechlorin

Structural Information

Molecular Formula
C11H15ClN4O4
SMILES
C1[C@H](C2=C(NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)Cl)O
InChI
InChI=1S/C11H15ClN4O4/c12-7-9(19)6(2-17)20-11(7)16-4-15-8-5(18)1-13-3-14-10(8)16/h3-7,9,11,17-19H,1-2H2,(H,13,14)/t5-,6-,7-,9-,11-/m1/s1
InChIKey
JYWSHPMZFVPRRF-AMFMTJJISA-N
Compound name
(8R)-3-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

26
Patents

302.0782 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.08548 164.8
[M+Na]+ 325.06742 172.5
[M+NH4]+ 320.11202 168.8
[M+K]+ 341.04136 174.6
[M-H]- 301.07092 163.9
[M+Na-2H]- 323.05287 164.8
[M]+ 302.07765 165.4
[M]- 302.07875 165.4
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