CID 511026

Chembl3114565

Structural Information

Molecular Formula
C27H45N5O6
SMILES
CCCCCCCCCCCCCCCCNC1=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/C27H45N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-27-30-24(36)20-21(25(37)31-27)32(18-29-20)26-23(35)22(34)19(17-33)38-26/h18-19,22-23,26,33-35H,2-17H2,1H3,(H2,28,30,31,36,37)/t19-,22-,23-,26-/m1/s1
InChIKey
REJFWRMELDTHII-VJUOEERUSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(hexadecylamino)-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

535.337 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.34428 233.4
[M+Na]+ 558.32622 235.7
[M-H]- 534.32972 233.1
[M+NH4]+ 553.37082 234.2
[M+K]+ 574.30016 234.6
[M+H-H2O]+ 518.33426 221.5
[M+HCOO]- 580.33520 243.0
[M+CH3COO]- 594.35085 243.3
[M+Na-2H]- 556.31167 226.5
[M]+ 535.33645 236.6
[M]- 535.33755 236.6
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.