CID 513522

Chembl96670

Structural Information

Molecular Formula
C21H30N4O11S
SMILES
CO[C@H]1[C@H]([C@@H](O[C@@H]1[C@H](C(=O)N)O[C@@H]2[C@H]([C@H](C=C(O2)C(=O)NCCCSC)O)O)N3C=CC(=O)NC3=O)O
InChI
InChI=1S/C21H30N4O11S/c1-33-14-13(29)19(25-6-4-11(27)24-21(25)32)35-15(14)16(17(22)30)36-20-12(28)9(26)8-10(34-20)18(31)23-5-3-7-37-2/h4,6,8-9,12-16,19-20,26,28-29H,3,5,7H2,1-2H3,(H2,22,30)(H,23,31)(H,24,27,32)/t9-,12-,13+,14-,15-,16+,19+,20+/m0/s1
InChIKey
RKJLQFSRVCUOFE-SUWLUJSASA-N
Compound name
(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-(3-methylsulfanylpropyl)-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

546.1632 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.17048 221.4
[M+Na]+ 569.15242 222.1
[M-H]- 545.15592 224.0
[M+NH4]+ 564.19702 218.9
[M+K]+ 585.12636 222.4
[M+H-H2O]+ 529.16046 212.9
[M+HCOO]- 591.16140 225.4
[M+CH3COO]- 605.17705 248.1
[M+Na-2H]- 567.13787 244.4
[M]+ 546.16265 242.7
[M]- 546.16375 242.7
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

patents stripe