CID 53855895

L-homocysteinyl-amp

Structural Information

Molecular Formula
C14H21N6O8PS
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)[C@H](CCS)N)O)O)N
InChI
InChI=1S/C14H21N6O8PS/c15-6(1-2-30)14(23)28-29(24,25)26-3-7-9(21)10(22)13(27-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22,30H,1-3,15H2,(H,24,25)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKey
GTCBZVYHMVYZBU-WFMPWKQPSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-4-sulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.08792 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.09520 194.7
[M+Na]+ 487.07714 198.7
[M-H]- 463.08064 193.6
[M+NH4]+ 482.12174 198.5
[M+K]+ 503.05108 199.1
[M+H-H2O]+ 447.08518 185.8
[M+HCOO]- 509.08612 207.7
[M+CH3COO]- 523.10177 229.2
[M+Na-2H]- 485.06259 191.4
[M]+ 464.08737 198.8
[M]- 464.08847 198.8
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.