CID 511024

Chembl3114563

Structural Information

Molecular Formula
C23H37N5O6
SMILES
CCCCCCCCCCCCNC1=NC(=O)C2=C(C(=O)N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C23H37N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-24-23-26-20(32)16-17(21(33)27-23)28(14-25-16)22-19(31)18(30)15(13-29)34-22/h14-15,18-19,22,29-31H,2-13H2,1H3,(H2,24,26,27,32,33)/t15-,18-,19-,22-/m1/s1
InChIKey
SLWXMEVCUZLTFA-CIVUBGFFSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(dodecylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

479.27438 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.28166 218.0
[M+Na]+ 502.26360 222.2
[M-H]- 478.26710 218.4
[M+NH4]+ 497.30820 221.0
[M+K]+ 518.23754 221.6
[M+H-H2O]+ 462.27164 206.8
[M+HCOO]- 524.27258 228.9
[M+CH3COO]- 538.28823 232.7
[M+Na-2H]- 500.24905 212.8
[M]+ 479.27383 220.0
[M]- 479.27493 220.0
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.