CID 11994810

Chembl214835

Structural Information

Molecular Formula
C23H27N6O7P
SMILES
COC(=O)C[C@H](C(=O)OC)NP(=O)(OC[C@@H]1C[C@@H](C=C1)N2C=NC3=C(N=CN=C32)N)OC4=CC=CC=C4
InChI
InChI=1S/C23H27N6O7P/c1-33-19(30)11-18(23(31)34-2)28-37(32,36-17-6-4-3-5-7-17)35-12-15-8-9-16(10-15)29-14-27-20-21(24)25-13-26-22(20)29/h3-9,13-16,18H,10-12H2,1-2H3,(H,28,32)(H2,24,25,26)/t15-,16+,18+,37?/m0/s1
InChIKey
HOGJFPONBKVEJW-KXXIHLSISA-N
Compound name
dimethyl (2R)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

530.1679 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.17518 212.8
[M+Na]+ 553.15712 214.4
[M-H]- 529.16062 217.8
[M+NH4]+ 548.20172 215.6
[M+K]+ 569.13106 214.5
[M+H-H2O]+ 513.16516 199.6
[M+HCOO]- 575.16610 234.4
[M+CH3COO]- 589.18175 247.2
[M+Na-2H]- 551.14257 211.1
[M]+ 530.16735 218.3
[M]- 530.16845 218.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.