CID 135412593

Antibiotic 273 a2-alpha

Structural Information

Molecular Formula
C39H55N3O20S2
SMILES
CCC(C)C(=O)OC(C)[C@]1([C@@H](O[C@H](C[C@@H]1OC)O[C@@H]2[C@@H]([C@H](OC([C@@H]2O)C3(CC(=O)C(=N)C(=C3O)C(=O)O)O)COC(=O)C)OC(=O)/C(=C\C)/NC(=S)SCC(C(=O)O)NC(=O)C)C)O
InChI
InChI=1S/C39H55N3O20S2/c1-9-15(3)35(52)59-17(5)39(55)16(4)58-25(11-24(39)56-8)61-30-28(46)32(38(54)12-22(45)27(40)26(31(38)47)34(50)51)60-23(13-57-19(7)44)29(30)62-36(53)20(10-2)42-37(63)64-14-21(33(48)49)41-18(6)43/h10,15-17,21,23-25,28-30,32,40,46-47,54-55H,9,11-14H2,1-8H3,(H,41,43)(H,42,63)(H,48,49)(H,50,51)/b20-10+,40-27?/t15?,16-,17?,21?,23+,24-,25-,28+,29+,30-,32?,38?,39-/m0/s1
InChIKey
YNKDGQNUQBXFIO-DTPLJDJISA-N
Compound name
3-[(3R,4S,5R,6R)-5-[(E)-2-[(2-acetamido-2-carboxyethyl)sulfanylcarbothioylamino]but-2-enoyl]oxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[1-(2-methylbutanoyloxy)ethyl]oxan-2-yl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

949.28204 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.28932 271.1
[M+Na]+ 972.27126 270.8
[M-H]- 948.27476 276.8
[M+NH4]+ 967.31586 273.9
[M+K]+ 988.24520 262.1
[M+H-H2O]+ 932.27930 259.7
[M+HCOO]- 994.28024 274.8
[M+CH3COO]- 1008.2959 277.7
[M+Na-2H]- 970.25671 308.7
[M]+ 949.28149 296.5
[M]- 949.28259 296.5
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

patents stripe