CID 135493907

Nsc680823

Structural Information

Molecular Formula
C26H31N5O8
SMILES
CCCCC1=CC=C(C=C1)NC2=NC3=C(C(=O)N2)N=CN3[C@@H]4[C@H]([C@H]([C@@H](O4)COC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C26H31N5O8/c1-5-6-7-17-8-10-18(11-9-17)28-26-29-23-20(24(35)30-26)27-13-31(23)25-22(38-16(4)34)21(37-15(3)33)19(39-25)12-36-14(2)32/h8-11,13,19,21-22,25H,5-7,12H2,1-4H3,(H2,28,29,30,35)/t19-,21-,22-,25-/m0/s1
InChIKey
NNPBZEQXDPRIPV-RHQSAMMMSA-N
Compound name
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.2173 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.22458 225.6
[M+Na]+ 564.20652 230.7
[M-H]- 540.21002 232.0
[M+NH4]+ 559.25112 227.2
[M+K]+ 580.18046 229.1
[M+H-H2O]+ 524.21456 215.6
[M+HCOO]- 586.21550 239.1
[M+CH3COO]- 600.23115 249.3
[M+Na-2H]- 562.19197 220.2
[M]+ 541.21675 234.2
[M]- 541.21785 234.2
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.