CID 135579775

Paulomycin a

Structural Information

Molecular Formula
C34H46N2O17S
SMILES
CC[C@H](C)C(=O)O[C@@H](C)[C@@]1([C@@H](O[C@H](C[C@H]1OC)O[C@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C(=C/C)/N=C=S)COC(=O)C)[C@]3(CC(=O)C(=N)C(=C3O)C(=O)O)O)O)C)O
InChI
InChI=1S/C34H46N2O17S/c1-8-14(3)31(43)50-16(5)34(46)15(4)49-22(10-21(34)47-7)52-27-25(39)29(33(45)11-19(38)24(35)23(28(33)40)30(41)42)51-20(12-48-17(6)37)26(27)53-32(44)18(9-2)36-13-54/h9,14-16,20-22,25-27,29,35,39-40,45-46H,8,10-12H2,1-7H3,(H,41,42)/b18-9-,35-24?/t14-,15-,16-,20+,21+,22-,25+,26+,27-,29+,33+,34+/m0/s1
InChIKey
VVGJRYRHYMYFCV-SEJVEPNPSA-N
Compound name
(3S)-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-hydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-[(2S)-2-methylbutanoyl]oxyethyl]oxan-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

11
References

0
Patents

786.2517 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.25898 249.9
[M+Na]+ 809.24092 250.4
[M-H]- 785.24442 251.7
[M+NH4]+ 804.28552 251.7
[M+K]+ 825.21486 240.8
[M+H-H2O]+ 769.24896 238.8
[M+HCOO]- 831.24990 253.2
[M+CH3COO]- 845.26555 256.8
[M+Na-2H]- 807.22637 282.6
[M]+ 786.25115 267.9
[M]- 786.25225 267.9
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

No patent data available for this compound.