CID 54097206

Monoethyl 5'-adenylate

Structural Information

Molecular Formula
C12H18N5O7P
SMILES
CCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C12H18N5O7P/c1-2-22-25(20,21)23-3-6-8(18)9(19)12(24-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H,20,21)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
InChIKey
MXYRBUKSSSUFQO-WOUKDFQISA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl ethyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.0944 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.10168 180.6
[M+Na]+ 398.08362 187.5
[M-H]- 374.08712 179.9
[M+NH4]+ 393.12822 188.2
[M+K]+ 414.05756 187.1
[M+H-H2O]+ 358.09166 170.6
[M+HCOO]- 420.09260 199.4
[M+CH3COO]- 434.10825 211.6
[M+Na-2H]- 396.06907 180.0
[M]+ 375.09385 184.1
[M]- 375.09495 184.1
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.