CID 476117

(2s,3s,4r,5r)-3-[[(2s)-4-allylsulfanyl-2-amino-butanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-carboxylic acid

Structural Information

Molecular Formula
C17H23N7O5S
SMILES
C=CCSCC[C@@H](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/C17H23N7O5S/c1-2-4-30-5-3-8(18)15(26)23-9-11(25)16(29-12(9)17(27)28)24-7-22-10-13(19)20-6-21-14(10)24/h2,6-9,11-12,16,25H,1,3-5,18H2,(H,23,26)(H,27,28)(H2,19,20,21)/t8-,9-,11+,12-,16+/m0/s1
InChIKey
IIIKQBMPDYUJFD-UVIICUSPSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-amino-4-prop-2-enylsulfanylbutanoyl]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

437.14813 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.15541 198.7
[M+Na]+ 460.13735 203.9
[M-H]- 436.14085 199.8
[M+NH4]+ 455.18195 204.0
[M+K]+ 476.11129 200.6
[M+H-H2O]+ 420.14539 191.1
[M+HCOO]- 482.14633 208.5
[M+CH3COO]- 496.16198 231.1
[M+Na-2H]- 458.12280 194.6
[M]+ 437.14758 200.6
[M]- 437.14868 200.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.