CID 462379

Antibiotic a-649

Structural Information

Molecular Formula
C58H84O26
SMILES
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2[C@@H](CC3=CC4=CC(=CC(=C4C(=C3C2=O)O)O)O[C@H]5C[C@H]([C@H]([C@H](O5)C)O[C@@H]6C[C@H]([C@H]([C@H](O6)C)OC)O)OC(=O)C)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@H]([C@@H](O8)C)OC(=O)C(C)C)(C)O)O
InChI
InChI=1S/C58H84O26/c1-22(2)57(69)84-56-28(8)77-43(21-58(56,10)70)81-37-18-41(73-24(4)48(37)65)80-36-19-42(74-25(5)47(36)64)83-55-33(54(72-12)51(68)46(63)23(3)59)15-31-13-30-14-32(16-34(61)44(30)49(66)45(31)50(55)67)79-40-20-38(78-29(9)60)53(27(7)76-40)82-39-17-35(62)52(71-11)26(6)75-39/h13-14,16,22-28,33,35-43,46-48,52-56,59,61-66,70H,15,17-21H2,1-12H3/t23-,24-,25-,26-,27-,28+,33+,35-,36-,37-,38-,39-,40+,41+,42+,43+,46+,47-,48-,52+,53+,54+,55+,56+,58+/m1/s1
InChIKey
WURKLEUBADSHTC-AJVJTBPOSA-N
Compound name
[(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5S,6R)-4-acetyloxy-5-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

1196.525 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1197.5323 345.8
[M+Na]+ 1219.5142 345.4
[M-H]- 1195.5177 349.0
[M+NH4]+ 1214.5588 347.6
[M+K]+ 1235.4882 338.0
[M+H-H2O]+ 1179.5223 342.2
[M+HCOO]- 1241.5232 347.1
[M+CH3COO]- 1255.5389 348.4
[M+Na-2H]- 1217.4997 377.9
[M]+ 1196.5245 361.3
[M]- 1196.5255 361.3
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