CID 161909

Antibiotic x 206

Structural Information

Molecular Formula
C47H82O14
SMILES
CC[C@H]1[C@](CC[C@@H](O1)[C@@]2(C[C@H]([C@@](O2)([C@]3(CCC(O3)C([C@]4([C@@H](C[C@@H]([C@H](O4)C[C@@]5([C@H](CCC(O5)[C@@H](C)[C@@H](C[C@H]6CC[C@@H]([C@H](O6)[C@@H](C)C(=O)O)C)O)C)O)C)C)O)O)C)O)C)C)(C)O
InChI
InChI=1S/C47H82O14/c1-12-37-42(9,52)19-18-38(57-37)43(10)23-29(6)47(55,61-43)44(11)20-17-35(58-44)40(49)46(54)28(5)21-26(3)36(60-46)24-45(53)27(4)14-16-34(59-45)30(7)33(48)22-32-15-13-25(2)39(56-32)31(8)41(50)51/h25-40,48-49,52-55H,12-24H2,1-11H3,(H,50,51)/t25-,26-,27-,28+,29+,30-,31+,32+,33+,34?,35?,36+,37-,38+,39-,40?,42+,43-,44+,45+,46+,47+/m0/s1
InChIKey
XSBSGLXIQBCTKN-FJPBPKHESA-N
Compound name
(2R)-2-[(2S,3S,6R)-6-[(2R,3S)-3-[(5S,6R)-6-[[(2R,3S,5R,6R)-6-[[(5R)-5-[(2R,3R,5S)-5-[(2R,5R,6S)-6-ethyl-5-hydroxy-5-methyloxan-2-yl]-2-hydroxy-3,5-dimethyloxolan-2-yl]-5-methyloxolan-2-yl]-hydroxymethyl]-6-hydroxy-3,5-dimethyloxan-2-yl]methyl]-6-hydroxy-5-methyloxan-2-yl]-2-hydroxybutyl]-3-methyloxan-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

870.57043 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.57771 276.7
[M+Na]+ 893.55965 276.6
[M-H]- 869.56315 279.2
[M+NH4]+ 888.60425 278.6
[M+K]+ 909.53359 275.3
[M+H-H2O]+ 853.56769 271.4
[M+HCOO]- 915.56863 279.5
[M+CH3COO]- 929.58428 282.4
[M+Na-2H]- 891.54510 304.0
[M]+ 870.56988 287.5
[M]- 870.57098 287.5
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

patents stripe