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

literature stripe

Patent stripe

patents stripe