CID 91820360

Lipol-amp

Structural Information

Molecular Formula
C18H28N5O7PS2
SMILES
C1CSS[C@@H]1CCCCCOP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O
InChI
InChI=1S/C18H28N5O7PS2/c19-16-13-17(21-9-20-16)23(10-22-13)18-15(25)14(24)12(30-18)8-29-31(26,27)28-6-3-1-2-4-11-5-7-32-33-11/h9-12,14-15,18,24-25H,1-8H2,(H,26,27)(H2,19,20,21)/t11-,12-,14-,15-,18-/m1/s1
InChIKey
AQQBJOLQDSFFFH-AJKMGBEJSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 5-[(3R)-dithiolan-3-yl]pentyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

521.11676 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.12404 201.5
[M+Na]+ 544.10598 205.2
[M-H]- 520.10948 203.3
[M+NH4]+ 539.15058 206.3
[M+K]+ 560.07992 204.2
[M+H-H2O]+ 504.11402 194.9
[M+HCOO]- 566.11496 210.4
[M+CH3COO]- 580.13061 232.8
[M+Na-2H]- 542.09143 196.1
[M]+ 521.11621 206.2
[M]- 521.11731 206.2
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.