CID 170676

Antibiotic a 28695b

Structural Information

Molecular Formula
C48H82O17
SMILES
C[C@H]1[C@H]([C@H]([C@@](OC1[C@H]2CC[C@H](O2)C3CCC(O3)[C@@]4([C@@H]([C@H](C5(O4)[C@@H]([C@@H](C[C@H](O5)C[C@H]6[C@]([C@H]([C@H](C(O6)[C@@H](C)C(=O)OO)C)OC)(C)O[C@H]7CC[C@@H]([C@H](O7)C)OC)OC)C)C)OC)C)(C)O)C)O
InChI
InChI=1S/C48H82O17/c1-23-39(49)27(5)47(10,51)63-41(23)34-16-15-32(58-34)33-17-19-36(59-33)46(9)43(56-14)28(6)48(65-46)26(4)35(54-12)21-30(61-48)22-37-45(8,62-38-20-18-31(53-11)29(7)57-38)42(55-13)24(2)40(60-37)25(3)44(50)64-52/h23-43,49,51-52H,15-22H2,1-14H3/t23-,24-,25+,26+,27+,28+,29+,30-,31-,32-,33?,34+,35+,36?,37-,38-,39+,40?,41?,42-,43+,45-,46+,47-,48?/m0/s1
InChIKey
GJYVPDGCHSDXJJ-OCDSFIMYSA-N
Compound name
(2R)-2-[(3S,4S,5S,6S)-6-[[(2R,3R,4R,6R,7R,9S)-2-[5-[(2S,5R)-5-[(3S,4R,5R,6S)-4,6-dihydroxy-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-methoxy-5-[(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

7
Patents

930.5552 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 931.56248 291.6
[M+Na]+ 953.54442 288.2
[M+NH4]+ 948.58902 289.3
[M+K]+ 969.51836 296.7
[M-H]- 929.54792 283.3
[M+Na-2H]- 951.52987 303.1
[M]+ 930.55465 288.1
[M]- 930.55575 288.1
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