CID 503435

Chembl2111998

Structural Information

Molecular Formula
C23H37N5O5
SMILES
CCCCCCCCCCCCNC1=NC(=O)C2=C(C(=O)N1)N(C=N2)[C@@H]3C[C@@H]([C@H](O3)CO)O
InChI
InChI=1S/C23H37N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-23-26-21(31)19-20(22(32)27-23)28(15-25-19)18-13-16(30)17(14-29)33-18/h15-18,29-30H,2-14H2,1H3,(H2,24,26,27,31,32)/t16-,17+,18-/m0/s1
InChIKey
VTARHZUIIBJJIL-KSZLIROESA-N
Compound name
6-(dodecylamino)-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

463.27948 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.28676 214.3
[M+Na]+ 486.26870 218.6
[M-H]- 462.27220 215.6
[M+NH4]+ 481.31330 218.5
[M+K]+ 502.24264 217.5
[M+H-H2O]+ 446.27674 202.8
[M+HCOO]- 508.27768 226.6
[M+CH3COO]- 522.29333 231.0
[M+Na-2H]- 484.25415 209.9
[M]+ 463.27893 216.4
[M]- 463.28003 216.4
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.