CID 6444409

Antibiotic gr135402

Structural Information

Molecular Formula
C34H48O9
SMILES
C/C=C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@H](O[C@@H]([C@H]1OC)C)OC[C@]23C[C@@H]4[C@@H](CC[C@H]4[C@@]5([C@]2(C(=C[C@@H]3C5)C(C)C)C(=O)O)C=O)C)O
InChI
InChI=1S/C34H48O9/c1-8-9-10-20(5)29(37)43-28-26(36)30(42-21(6)27(28)40-7)41-17-33-15-23-19(4)11-12-24(23)32(16-35)14-22(33)13-25(18(2)3)34(32,33)31(38)39/h8-10,13,16,18-19,21-24,26-28,30,36H,11-12,14-15,17H2,1-7H3,(H,38,39)/b9-8+,20-10-/t19-,21-,22-,23-,24-,26+,27-,28+,30-,32+,33+,34+/m1/s1
InChIKey
YJGMLBISALRTRW-OOKLOIGGSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11S)-9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-[(2Z,4E)-2-methylhexa-2,4-dienoyl]oxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

600.32983 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.33711 236.2
[M+Na]+ 623.31905 236.6
[M+NH4]+ 618.36365 242.0
[M+K]+ 639.29299 235.3
[M-H]- 599.32255 233.8
[M+Na-2H]- 621.30450 230.9
[M]+ 600.32928 235.2
[M]- 600.33038 235.2
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.