CID 476143

Schembl11054479

Structural Information

Molecular Formula
C29H41N9O6
SMILES
CCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)NC(=O)[C@H](CC4=CC=C(C=C4)OC)NC(=O)NCCCC
InChI
InChI=1S/C29H41N9O6/c1-4-6-12-31-27(41)23-20(22(39)28(44-23)38-16-35-21-24(30)33-15-34-25(21)38)37-26(40)19(36-29(42)32-13-7-5-2)14-17-8-10-18(43-3)11-9-17/h8-11,15-16,19-20,22-23,28,39H,4-7,12-14H2,1-3H3,(H,31,41)(H,37,40)(H2,30,33,34)(H2,32,36,42)/t19-,20-,22+,23-,28+/m0/s1
InChIKey
DODIBIIIQWVELX-BKQQZYNJSA-N
Compound name
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-butyl-3-[[(2S)-2-(butylcarbamoylamino)-3-(4-methoxyphenyl)propanoyl]amino]-4-hydroxyoxolane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

611.318 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.32528 243.4
[M+Na]+ 634.30722 247.0
[M-H]- 610.31072 237.7
[M+NH4]+ 629.35182 244.5
[M+K]+ 650.28116 246.0
[M+H-H2O]+ 594.31526 229.0
[M+HCOO]- 656.31620 245.7
[M+CH3COO]- 670.33185 274.0
[M+Na-2H]- 632.29267 256.2
[M]+ 611.31745 267.8
[M]- 611.31855 267.8
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.