CID 456545

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

Structural Information

Molecular Formula
C22H28N8O5S
SMILES
CN(C)C1=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/C22H28N8O5S/c1-29(2)12-5-3-11(4-6-12)7-36-8-13(23)20(32)28-14-16(31)21(35-17(14)22(33)34)30-10-27-15-18(24)25-9-26-19(15)30/h3-6,9-10,13-14,16-17,21,31H,7-8,23H2,1-2H3,(H,28,32)(H,33,34)(H2,24,25,26)/t13?,14-,16+,17-,21+/m0/s1
InChIKey
CFMMCTYKQBCPMY-LEONOAJBSA-N
Compound name
(2S,3S,4R,5R)-3-[[2-amino-3-[[4-(dimethylamino)phenyl]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

516.1903 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.19758 215.4
[M+Na]+ 539.17952 219.2
[M-H]- 515.18302 221.5
[M+NH4]+ 534.22412 217.7
[M+K]+ 555.15346 217.2
[M+H-H2O]+ 499.18756 207.0
[M+HCOO]- 561.18850 226.3
[M+CH3COO]- 575.20415 252.1
[M+Na-2H]- 537.16497 212.1
[M]+ 516.18975 218.6
[M]- 516.19085 218.6
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.