CID 505916

[2-((1r,2r)-1,2,3-trihydroxypropyl)(4s,2r,3r)-4-amino-6-(1-methylvinyl)(2h-3,4-dihydropyran-3-yl)](ethylsulfonyl)amine

Structural Information

Molecular Formula
C13H24N2O6S
SMILES
CCS(=O)(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=C)C)N
InChI
InChI=1S/C13H24N2O6S/c1-4-22(19,20)15-11-8(14)5-10(7(2)3)21-13(11)12(18)9(17)6-16/h5,8-9,11-13,15-18H,2,4,6,14H2,1,3H3/t8-,9+,11+,12+,13+/m0/s1
InChIKey
JFHDEZGZPPNPTG-IINAIABHSA-N
Compound name
N-[(2R,3R,4S)-4-amino-6-prop-1-en-2-yl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]ethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.1355 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.14278 175.5
[M+Na]+ 359.12472 177.7
[M-H]- 335.12822 174.0
[M+NH4]+ 354.16932 184.8
[M+K]+ 375.09866 175.9
[M+H-H2O]+ 319.13276 169.0
[M+HCOO]- 381.13370 183.4
[M+CH3COO]- 395.14935 208.5
[M+Na-2H]- 357.11017 172.7
[M]+ 336.13495 173.7
[M]- 336.13605 173.7
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.