CID 17998961

140712-82-9

Structural Information

Molecular Formula
C47H52N7O7P
SMILES
CC(C)N(C(C)C)P(OCCC#N)OC[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4)OC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC
InChI
InChI=1S/C47H52N7O7P/c1-32(2)54(33(3)4)62(58-27-13-26-48)59-29-41-40(28-42(60-41)53-31-51-43-44(49-30-50-45(43)53)52-46(55)34-14-9-7-10-15-34)61-47(35-16-11-8-12-17-35,36-18-22-38(56-5)23-19-36)37-20-24-39(57-6)25-21-37/h7-12,14-25,30-33,40-42H,13,27-29H2,1-6H3,(H,49,50,52,55)/t40-,41+,42+,62?/m0/s1
InChIKey
JMABKCCHUAJFJE-AKWFTNRHSA-N
Compound name
N-[9-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

857.3666 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.373876 274.3
[M+Na]+ 880.355818 270.3
[M-H]- 856.359324 281.4
[M+NH4]+ 875.400423 261.0
[M+K]+ 896.329758 267.7
[M+H-H2O]+ 840.363860 250.4
[M+HCOO]- 902.364801 282.6
[M+CH3COO]- 916.380451 307.2
[M+Na-2H]- 878.341266 290.7
[M]+ 857.36605142 273.1
[M]- 857.36714858 273.1
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