CID 14055392

85381-22-2

Structural Information

Molecular Formula
C44H39ClN5O9P
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H](C[C@@H](O4)N5C=NC6=C(N=CN=C65)NC(=O)C7=CC=CC=C7)OP(=O)(O)OC8=CC=CC=C8Cl
InChI
InChI=1S/C44H39ClN5O9P/c1-54-33-21-17-31(18-22-33)44(30-13-7-4-8-14-30,32-19-23-34(55-2)24-20-32)56-26-38-37(59-60(52,53)58-36-16-10-9-15-35(36)45)25-39(57-38)50-28-48-40-41(46-27-47-42(40)50)49-43(51)29-11-5-3-6-12-29/h3-24,27-28,37-39H,25-26H2,1-2H3,(H,52,53)(H,46,47,49,51)/t37-,38+,39+/m0/s1
InChIKey
RQVRZOZADZRFQW-LCKTVPPXSA-N
Compound name
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

847.2174 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.22468 265.9
[M+Na]+ 870.20662 263.6
[M-H]- 846.21012 280.9
[M+NH4]+ 865.25122 253.2
[M+K]+ 886.18056 264.8
[M+H-H2O]+ 830.21466 247.9
[M+HCOO]- 892.21560 274.0
[M+CH3COO]- 906.23125 266.3
[M+Na-2H]- 868.19207 247.3
[M]+ 847.21685 271.5
[M]- 847.21795 271.5
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

patents stripe