CID 456535

3',5'-dideoxy-5'-carboxy-3'-(s-4-methyl-benzyl-l- cysteinamido-n-yl)adenosine

Structural Information

Molecular Formula
C21H25N7O5S
SMILES
CC1=CC=C(C=C1)CSCC(C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)O)N
InChI
InChI=1S/C21H25N7O5S/c1-10-2-4-11(5-3-10)6-34-7-12(22)19(30)27-13-15(29)20(33-16(13)21(31)32)28-9-26-14-17(23)24-8-25-18(14)28/h2-5,8-9,12-13,15-16,20,29H,6-7,22H2,1H3,(H,27,30)(H,31,32)(H2,23,24,25)/t12?,13-,15+,16-,20+/m0/s1
InChIKey
NZHYJNXOOVVJJH-BERCRNAOSA-N
Compound name
(2S,3S,4R,5R)-3-[[2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]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

487.1638 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.17108 209.3
[M+Na]+ 510.15302 214.6
[M-H]- 486.15652 214.1
[M+NH4]+ 505.19762 212.5
[M+K]+ 526.12696 211.0
[M+H-H2O]+ 470.16106 201.3
[M+HCOO]- 532.16200 219.1
[M+CH3COO]- 546.17765 241.0
[M+Na-2H]- 508.13847 205.4
[M]+ 487.16325 211.6
[M]- 487.16435 211.6
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.