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

9
Patents

1196.525 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1197.532276 345.8
[M+Na]+ 1219.514218 345.4
[M-H]- 1195.517724 349.0
[M+NH4]+ 1214.558823 347.6
[M+K]+ 1235.488158 338.0
[M+H-H2O]+ 1179.522260 342.2
[M+HCOO]- 1241.523201 347.1
[M+CH3COO]- 1255.538851 348.4
[M+Na-2H]- 1217.499666 377.9
[M]+ 1196.52445142 361.3
[M]- 1196.52554858 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