CID 502287

(2r,3r,4s)-3-acetamido-2-[(1r,2r)-2,3-dihydroxy-1-phenethyloxy-propyl]-4-guanidino-3,4-dihydro-2h-pyran-6-carboxylic acid

Structural Information

Molecular Formula
C20H28N4O7
SMILES
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)OCCC2=CC=CC=C2)C(=O)O)N=C(N)N
InChI
InChI=1S/C20H28N4O7/c1-11(26)23-16-13(24-20(21)22)9-15(19(28)29)31-18(16)17(14(27)10-25)30-8-7-12-5-3-2-4-6-12/h2-6,9,13-14,16-18,25,27H,7-8,10H2,1H3,(H,23,26)(H,28,29)(H4,21,22,24)/t13-,14+,16+,17+,18+/m0/s1
InChIKey
YBIQFAPSTLLHTM-QBBQCFRVSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(2-phenylethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

436.1958 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.20308 203.7
[M+Na]+ 459.18502 202.5
[M-H]- 435.18852 206.1
[M+NH4]+ 454.22962 207.5
[M+K]+ 475.15896 203.3
[M+H-H2O]+ 419.19306 193.8
[M+HCOO]- 481.19400 218.8
[M+CH3COO]- 495.20965 237.7
[M+Na-2H]- 457.17047 198.9
[M]+ 436.19525 199.9
[M]- 436.19635 199.9
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.