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 282.9
[M+Na]+ 907.53896 282.5
[M-H]- 883.54246 283.8
[M+NH4]+ 902.58356 284.7
[M+K]+ 923.51290 288.0
[M+H-H2O]+ 867.54700 281.8
[M+HCOO]- 929.54794 285.4
[M+CH3COO]- 943.56359 288.2
[M+Na-2H]- 905.52441 306.0
[M]+ 884.54919 288.9
[M]- 884.55029 288.9
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

patents stripe