CID 505909

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

Structural Information

Molecular Formula
C13H24N4O6S
SMILES
CC(=C)C1=C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NS(=O)(=O)C)N=C(N)N
InChI
InChI=1S/C13H24N4O6S/c1-6(2)9-4-7(16-13(14)15)10(17-24(3,21)22)12(23-9)11(20)8(19)5-18/h4,7-8,10-12,17-20H,1,5H2,2-3H3,(H4,14,15,16)/t7-,8+,10+,11+,12+/m0/s1
InChIKey
NUCGXVGJMBPBKW-RULNCXCMSA-N
Compound name
2-[(2R,3R,4S)-3-(methanesulfonamido)-6-prop-1-en-2-yl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-4-yl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.14166 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.14894 181.8
[M+Na]+ 387.13088 182.6
[M-H]- 363.13438 181.1
[M+NH4]+ 382.17548 189.4
[M+K]+ 403.10482 181.7
[M+H-H2O]+ 347.13892 174.2
[M+HCOO]- 409.13986 191.6
[M+CH3COO]- 423.15551 221.3
[M+Na-2H]- 385.11633 178.7
[M]+ 364.14111 177.8
[M]- 364.14221 177.8
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.