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]+ 858.37388 274.3
[M+Na]+ 880.35582 270.3
[M-H]- 856.35932 281.4
[M+NH4]+ 875.40042 261.0
[M+K]+ 896.32976 267.7
[M+H-H2O]+ 840.36386 250.4
[M+HCOO]- 902.36480 282.6
[M+CH3COO]- 916.38045 307.2
[M+Na-2H]- 878.34127 290.7
[M]+ 857.36605 273.1
[M]- 857.36715 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