CID 505915

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

Structural Information

Molecular Formula
C12H22N2O6S
SMILES
CC(=C)C1=C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NS(=O)(=O)C)N
InChI
InChI=1S/C12H22N2O6S/c1-6(2)9-4-7(13)10(14-21(3,18)19)12(20-9)11(17)8(16)5-15/h4,7-8,10-12,14-17H,1,5,13H2,2-3H3/t7-,8+,10+,11+,12+/m0/s1
InChIKey
HVZUIIKHMUBNGY-RULNCXCMSA-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]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.11984 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12712 171.2
[M+Na]+ 345.10906 173.9
[M-H]- 321.11256 170.0
[M+NH4]+ 340.15366 181.1
[M+K]+ 361.08300 172.2
[M+H-H2O]+ 305.11710 164.9
[M+HCOO]- 367.11804 179.4
[M+CH3COO]- 381.13369 205.5
[M+Na-2H]- 343.09451 168.9
[M]+ 322.11929 169.1
[M]- 322.12039 169.1
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.