CID 11994934

Chembl386061

Structural Information

Molecular Formula
C21H24N7O7P
SMILES
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=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H24N7O7P/c1-13(21(29)33-2)26-36(32,35-17-7-5-15(6-8-17)28(30)31)34-10-14-3-4-16(9-14)27-12-25-18-19(22)23-11-24-20(18)27/h3-8,11-14,16H,9-10H2,1-2H3,(H,26,32)(H2,22,23,24)/t13-,14-,16+,36?/m0/s1
InChIKey
QSTJZCALGYSOLK-SGSCDILGSA-N
Compound name
methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

517.14746 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.15474 205.0
[M+Na]+ 540.13668 205.8
[M-H]- 516.14018 210.9
[M+NH4]+ 535.18128 207.5
[M+K]+ 556.11062 201.4
[M+H-H2O]+ 500.14472 196.3
[M+HCOO]- 562.14566 228.3
[M+CH3COO]- 576.16131 239.4
[M+Na-2H]- 538.12213 209.5
[M]+ 517.14691 206.5
[M]- 517.14801 206.5
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.