CID 6477152

3',5'-dideoxy-5'-carboxy-3'-(5-phenallyl-l-cysteinamid-n-yl)adenosine

Structural Information

Molecular Formula
C22H25N7O5S
SMILES
C1=CC=C(C=C1)/C=C\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/C22H25N7O5S/c23-13(9-35-8-4-7-12-5-2-1-3-6-12)20(31)28-14-16(30)21(34-17(14)22(32)33)29-11-27-15-18(24)25-10-26-19(15)29/h1-7,10-11,13-14,16-17,21,30H,8-9,23H2,(H,28,31)(H,32,33)(H2,24,25,26)/b7-4-/t13?,14-,16+,17-,21+/m0/s1
InChIKey
MQOSGUZEPHSRFB-PZPWWMHJSA-N
Compound name
(2S,3S,4R,5R)-3-[[2-amino-3-[(Z)-3-phenylprop-2-enyl]sulfanylpropanoyl]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

499.1638 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.17108 211.4
[M+Na]+ 522.15302 215.8
[M-H]- 498.15652 215.7
[M+NH4]+ 517.19762 213.9
[M+K]+ 538.12696 211.5
[M+H-H2O]+ 482.16106 203.1
[M+HCOO]- 544.16200 221.2
[M+CH3COO]- 558.17765 241.2
[M+Na-2H]- 520.13847 207.9
[M]+ 499.16325 212.8
[M]- 499.16435 212.8
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.