CID 456533

3',5'-dideoxy-5'-carboxy-3'-propynyl-l- cysteinamido-n-yl)adenosine

Structural Information

Molecular Formula
C16H19N7O5S
SMILES
C#CCSCC(C(=O)N[C@H]1[C@H]([C@@H](O[C@@H]1C(=O)O)N2C=NC3=C(N=CN=C32)N)O)N
InChI
InChI=1S/C16H19N7O5S/c1-2-3-29-4-7(17)14(25)22-8-10(24)15(28-11(8)16(26)27)23-6-21-9-12(18)19-5-20-13(9)23/h1,5-8,10-11,15,24H,3-4,17H2,(H,22,25)(H,26,27)(H2,18,19,20)/t7?,8-,10+,11-,15+/m0/s1
InChIKey
GRZIZKDBRVFLOD-KQUGHMINSA-N
Compound name
(2S,3S,4R,5R)-3-[(2-amino-3-prop-2-ynylsulfanylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

421.11685 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.12413 196.0
[M+Na]+ 444.10607 202.8
[M-H]- 420.10957 194.1
[M+NH4]+ 439.15067 200.2
[M+K]+ 460.08001 199.8
[M+H-H2O]+ 404.11411 181.5
[M+HCOO]- 466.11505 200.3
[M+CH3COO]- 480.13070 230.5
[M+Na-2H]- 442.09152 190.7
[M]+ 421.11630 191.1
[M]- 421.11740 191.1
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.