CID 76956763

Olivomycin b

Structural Information

Molecular Formula
C56H80O26
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)OC(=O)C)O[C@@H]6C[C@H]([C@H]([C@H](O6)C)OC)O)[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)O)O
InChI
InChI=1S/C56H80O26/c1-21(57)45(62)50(67)53(70-11)32-14-30-12-29-13-31(78-39-19-37(52(25(5)74-39)76-27(7)58)81-38-16-34(61)51(69-10)24(4)73-38)15-33(60)43(29)48(65)44(30)49(66)54(32)82-41-18-35(46(63)23(3)72-41)79-40-17-36(47(64)22(2)71-40)80-42-20-56(9,68)55(26(6)75-42)77-28(8)59/h12-13,15,21-26,32,34-42,45-47,51-55,57,60-65,68H,14,16-20H2,1-11H3/t21-,22-,23-,24-,25-,26+,32+,34-,35-,36-,37-,38-,39+,40+,41+,42+,45+,46-,47-,51+,52+,53+,54+,55+,56+/m1/s1
InChIKey
IMOZZFPIRUCKDX-OYZCSHMXSA-N
Compound name
[(2R,3S,4R,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1168.4938 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1169.5011 340.0
[M+Na]+ 1191.4830 339.7
[M-H]- 1167.4865 342.2
[M+NH4]+ 1186.5276 341.6
[M+K]+ 1207.4570 332.7
[M+H-H2O]+ 1151.4911 336.9
[M+HCOO]- 1213.4920 341.3
[M+CH3COO]- 1227.5077 342.7
[M+Na-2H]- 1189.4685 371.3
[M]+ 1168.4933 354.0
[M]- 1168.4943 354.0
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.