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 230.3
[M+Na]+ 681.41842 232.9
[M-H]- 657.42192 234.2
[M+NH4]+ 676.46302 233.3
[M+K]+ 697.39236 229.3
[M+H-H2O]+ 641.42646 220.2
[M+HCOO]- 703.42740 235.2
[M+CH3COO]- 717.44305 268.1
[M+Na-2H]- 679.40387 255.7
[M]+ 658.42865 244.9
[M]- 658.42975 244.9
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