CID 90684472

Antibiotic os 4742b2

Structural Information

Molecular Formula
C49H58O18
SMILES
C[C@H]1CC[C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2O)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC(=C5O)C[C@](C)(CC(=O)O)O[C@H]6CC[C@@H]([C@@H](O6)C)O[C@H]7C=CC(=O)[C@@H](O7)C)O)C)O[C@H]8C=CC(=O)[C@@H](O8)C
InChI
InChI=1S/C49H58O18/c1-22-7-14-35(65-39-17-13-32(51)24(3)62-39)48(59-22)66-47-26(5)60-36(19-33(47)52)28-10-11-30-42(44(28)56)46(58)29-9-8-27(43(55)41(29)45(30)57)20-49(6,21-37(53)54)67-40-18-15-34(25(4)63-40)64-38-16-12-31(50)23(2)61-38/h8-13,16-17,22-26,33-36,38-40,47-48,52,55-56H,7,14-15,18-21H2,1-6H3,(H,53,54)/t22-,23-,24-,25-,26+,33+,34-,35-,36+,38-,39-,40-,47+,48-,49+/m0/s1
InChIKey
OVPZAOFUPDCABD-XRNWHIARSA-N
Compound name
(3R)-4-[1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3S,6S)-6-methyl-3-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-methyl-3-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

934.3623 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.36958 302.3
[M+Na]+ 957.35152 304.5
[M-H]- 933.35502 300.3
[M+NH4]+ 952.39612 303.9
[M+K]+ 973.32546 298.1
[M+H-H2O]+ 917.35956 297.6
[M+HCOO]- 979.36050 304.5
[M+CH3COO]- 993.37615 306.9
[M+Na-2H]- 955.33697 328.4
[M]+ 934.36175 317.4
[M]- 934.36285 317.4
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

No patent data available for this compound.