CID 5496361

Cf1671

Structural Information

Molecular Formula
C30H40N7O9P
SMILES
C[C@@H](C(=O)OC)NP(=O)(OC[C@H]1C[C@H](C=C1)N2C=NC3=C(N=C(N=C32)N)NC4CC4)OC5=CC=C(C=C5)CC(C(=O)OC)(OC)OC
InChI
InChI=1S/C30H40N7O9P/c1-18(27(38)41-2)36-47(40,46-23-12-7-19(8-13-23)15-30(43-4,44-5)28(39)42-3)45-16-20-6-11-22(14-20)37-17-32-24-25(33-21-9-10-21)34-29(31)35-26(24)37/h6-8,11-13,17-18,20-22H,9-10,14-16H2,1-5H3,(H,36,40)(H3,31,33,34,35)/t18-,20+,22-,47?/m0/s1
InChIKey
QZVYIGUFYPMNFY-KTJXMTHNSA-N
Compound name
methyl 3-[4-[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxyphenyl]-2,2-dimethoxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

673.2625 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.26978 243.0
[M+Na]+ 696.25172 242.7
[M-H]- 672.25522 250.6
[M+NH4]+ 691.29632 235.8
[M+K]+ 712.22566 241.8
[M+H-H2O]+ 656.25976 232.8
[M+HCOO]- 718.26070 261.5
[M+CH3COO]- 732.27635 276.8
[M+Na-2H]- 694.23717 233.2
[M]+ 673.26195 243.1
[M]- 673.26305 243.1
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

No patent data available for this compound.