CID 135612718

Paulomycin

Structural Information

Molecular Formula
C27H34N2O15S
SMILES
C/C=C(/C(=O)O[C@@H]1[C@H](OC([C@@H]([C@@H]1O[C@@H]2C[C@H]([C@H]([C@H](O2)C)O)OC)O)C3(CC(=O)C(=N)C(=C3O)C(=O)O)O)COC(=O)C)\N=C=S
InChI
InChI=1S/C27H34N2O15S/c1-5-12(29-9-45)26(37)44-21-15(8-40-11(3)30)42-24(27(38)7-13(31)18(28)17(23(27)34)25(35)36)20(33)22(21)43-16-6-14(39-4)19(32)10(2)41-16/h5,10,14-16,19-22,24,28,32-34,38H,6-8H2,1-4H3,(H,35,36)/b12-5-,28-18?/t10-,14-,15-,16-,19+,20-,21-,22+,24?,27?/m1/s1
InChIKey
JDQIPVJZDQWDSX-RBBXPHQJSA-N
Compound name
3-[(3R,4S,5R,6R)-6-(acetyloxymethyl)-3-hydroxy-4-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1302
Patents

658.16797 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.17525 237.0
[M+Na]+ 681.15719 238.2
[M+NH4]+ 676.20179 237.9
[M+K]+ 697.13113 239.8
[M-H]- 657.16069 230.7
[M+Na-2H]- 679.14264 260.9
[M]+ 658.16742 235.9
[M]- 658.16852 235.9
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