CID 10815473

6-n-benzoyl-9-[2',3'-dideoxy-3'-c-(hydroxymethyl)-d-erythro-pento-furanosyl)adenine phenyl 5',6'-cyclic phenylphosphate

Structural Information

Molecular Formula
C24H22N5O6P
SMILES
C1[C@@H]2COP(=O)(OC[C@H]2OC1N3C=NC4=C(N=CN=C43)NC(=O)C5=CC=CC=C5)OC6=CC=CC=C6
InChI
InChI=1S/C24H22N5O6P/c30-24(16-7-3-1-4-8-16)28-22-21-23(26-14-25-22)29(15-27-21)20-11-17-12-32-36(31,33-13-19(17)34-20)35-18-9-5-2-6-10-18/h1-10,14-15,17,19-20H,11-13H2,(H,25,26,28,30)/t17-,19-,20?,36?/m1/s1
InChIKey
PHAVASXDOAGDIG-ZGBOOBGBSA-N
Compound name
N-[9-[(3aR,8aS)-6-oxo-6-phenoxy-2,3,3a,4,8,8a-hexahydrofuro[2,3-e][1,3,2]dioxaphosphepin-2-yl]purin-6-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.13077 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.13805 213.8
[M+Na]+ 530.11999 219.2
[M-H]- 506.12349 225.2
[M+NH4]+ 525.16459 216.5
[M+K]+ 546.09393 221.7
[M+H-H2O]+ 490.12803 199.1
[M+HCOO]- 552.12897 230.6
[M+CH3COO]- 566.14462 220.5
[M+Na-2H]- 528.10544 211.1
[M]+ 507.13022 213.3
[M]- 507.13132 213.3
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.