CID 174677

Antibiotic x 14873a

Structural Information

Molecular Formula
C35H62O11
SMILES
CC[C@@H]1[C@@H]([C@@H]([C@H](O[C@]1(CC(=O)O)O)[C@@H](C)[C@@H]([C@H](C)C(=O)[C@H](CC)[C@@H]2[C@H](C[C@@](O2)(C)[C@]3([C@@H](C[C@](O3)(CC)[C@H](CC)O)C)O)C)O)C)O
InChI
InChI=1S/C35H62O11/c1-11-23(30-18(5)15-32(10,44-30)35(43)19(6)16-33(14-4,46-35)25(36)13-3)28(40)20(7)27(39)21(8)31-22(9)29(41)24(12-2)34(42,45-31)17-26(37)38/h18-25,27,29-31,36,39,41-43H,11-17H2,1-10H3,(H,37,38)/t18-,19+,20-,21-,22-,23-,24+,25-,27+,29+,30-,31+,32-,33+,34-,35+/m0/s1
InChIKey
RBJNZOJIUIUXJZ-SKTXWQMBSA-N
Compound name
2-[(2S,3R,4R,5S,6R)-3-ethyl-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-5-methyloxan-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

658.4292 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.43648 241.5
[M+Na]+ 681.41842 240.7
[M+NH4]+ 676.46302 240.9
[M+K]+ 697.39236 243.0
[M-H]- 657.42192 234.0
[M+Na-2H]- 679.40387 253.2
[M]+ 658.42865 239.0
[M]- 658.42975 239.0
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.