CID 511027

Chembl501187

Structural Information

Molecular Formula
C29H49N5O6
SMILES
CCCCCCCCCCCCCCCCCCNC1=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/C29H49N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-29-32-26(38)22-23(27(39)33-29)34(20-31-22)28-25(37)24(36)21(19-35)40-28/h20-21,24-25,28,35-37H,2-19H2,1H3,(H2,30,32,33,38,39)/t21-,24-,25-,28-/m1/s1
InChIKey
UAVIGKIVXAAMQZ-VGSCBBJJSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(octadecylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

563.3683 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.37558 240.9
[M+Na]+ 586.35752 242.4
[M-H]- 562.36102 240.3
[M+NH4]+ 581.40212 240.7
[M+K]+ 602.33146 241.0
[M+H-H2O]+ 546.36556 228.8
[M+HCOO]- 608.36650 249.9
[M+CH3COO]- 622.38215 248.5
[M+Na-2H]- 584.34297 233.2
[M]+ 563.36775 244.7
[M]- 563.36885 244.7
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.