CID 476155

2-({3-[2-amino-3-(phenylmethylthio)propanoylamino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl}carbonylamino)acetic acid

Structural Information

Molecular Formula
C22H26N8O6S
SMILES
C1=CC=C(C=C1)CSC[C@H](C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)NCC(=O)O)N3C=NC4=C(N=CN=C43)N)O)N
InChI
InChI=1S/C22H26N8O6S/c23-12(8-37-7-11-4-2-1-3-5-11)20(34)29-14-16(33)22(36-17(14)21(35)25-6-13(31)32)30-10-28-15-18(24)26-9-27-19(15)30/h1-5,9-10,12,14,16-17,22,33H,6-8,23H2,(H,25,35)(H,29,34)(H,31,32)(H2,24,26,27)/t12-,14+,16-,17+,22-/m1/s1
InChIKey
MROPDOYJXPVXOY-WOFFUMKKSA-N
Compound name
2-[[(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

530.1696 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.17688 213.5
[M+Na]+ 553.15882 215.8
[M-H]- 529.16232 217.9
[M+NH4]+ 548.20342 214.1
[M+K]+ 569.13276 213.6
[M+H-H2O]+ 513.16686 205.1
[M+HCOO]- 575.16780 223.4
[M+CH3COO]- 589.18345 250.2
[M+Na-2H]- 551.14427 211.3
[M]+ 530.16905 215.1
[M]- 530.17015 215.1
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.