CID 135538742

4-meo-2-cyclopentenet-4c'-p3o9

Structural Information

Molecular Formula
C11H17N5O11P3
SMILES
C1[C@H](C=C[C@H]1OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)[N+]2=CNC3=C2N=C(NC3=O)N
InChI
InChI=1S/C11H16N5O11P3/c12-11-14-9-8(10(17)15-11)13-4-16(9)6-1-2-7(3-6)25-5-28(18,19)26-30(23,24)27-29(20,21)22/h1-2,4,6-7H,3,5H2,(H7,12,14,15,17,18,19,20,21,22,23,24)/p+1/t6-,7+/m0/s1
InChIKey
LRKLFGURPJFIMU-NKWVEPMBSA-O
Compound name
[(1S,4R)-4-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)cyclopent-2-en-1-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.01373 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.02101 190.4
[M+Na]+ 511.00295 199.1
[M-H]- 487.00645 184.8
[M+NH4]+ 506.04755 191.8
[M+K]+ 526.97689 193.4
[M+H-H2O]+ 471.01099 174.6
[M+HCOO]- 533.01193 194.6
[M+CH3COO]- 547.02758 215.5
[M+Na-2H]- 508.98840 184.3
[M]+ 488.01318 195.7
[M]- 488.01428 195.7
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.