CID 163099

Antibiotic a 204a, 6,27-dimethoxy-, (1's)-

Structural Information

Molecular Formula
C47H80O15
SMILES
C[C@H]1C[C@H]([C@@](OC1[C@H]2CC[C@@H](O2)[C@@H]3CCC(O3)[C@@]4([C@@H]([C@H](C5(O4)[C@@H]([C@@H](C[C@H](O5)C[C@H]6[C@H]([C@H]([C@H]([C@H](O6)[C@@H](C)C(=O)OO)C)O[C@@H]7CC[C@@H]([C@H](O7)C)OC)C)OC)C)C)OC)C)(C)O)C
InChI
InChI=1S/C47H80O15/c1-23-20-24(2)46(10,49)60-40(23)35-15-14-33(55-35)34-16-18-38(56-34)45(9)43(53-13)29(7)47(62-45)28(6)37(52-12)22-31(59-47)21-36-25(3)41(26(4)42(57-36)27(5)44(48)61-50)58-39-19-17-32(51-11)30(8)54-39/h23-43,49-50H,14-22H2,1-13H3/t23-,24+,25+,26+,27+,28+,29+,30+,31+,32-,33+,34-,35+,36-,37+,38?,39+,40?,41+,42-,43+,45+,46-,47?/m0/s1
InChIKey
WWIQNJAWIWZDGY-CPCSCANYSA-N
Compound name
(2R)-2-[(2S,3S,4R,5R,6S)-6-[[(2R,3R,4R,6R,7R,9S)-2-[(5S)-5-[(2R,5R)-5-[(3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-4-[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethyloxan-2-yl]propaneperoxoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

884.54974 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.55702 290.0
[M+Na]+ 907.53896 287.1
[M+NH4]+ 902.58356 287.7
[M+K]+ 923.51290 295.0
[M-H]- 883.54246 281.7
[M+Na-2H]- 905.52441 300.9
[M]+ 884.54919 286.5
[M]- 884.55029 286.5
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.