CID 118988467

Antibiotic a 40104a

Structural Information

Molecular Formula
C27H42O9
SMILES
C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)C
InChI
InChI=1S/C27H42O9/c1-6-25(4)11-18(36-19(30)13-35-24-21(32)20(31)17(29)12-34-24)26(5)14(2)7-9-27(15(3)23(25)33)10-8-16(28)22(26)27/h6,14-15,17-18,20-24,29,31-33H,1,7-13H2,2-5H3/t14-,15+,17-,18-,20+,21-,22+,23+,24+,25-,26+,27+/m1/s1
InChIKey
IXAUHHCDEWKMMA-KMIAPUGNSA-N
Compound name
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.2829 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.29018 220.7
[M+Na]+ 533.27212 223.4
[M-H]- 509.27562 221.5
[M+NH4]+ 528.31672 225.7
[M+K]+ 549.24606 222.8
[M+H-H2O]+ 493.28016 217.1
[M+HCOO]- 555.28110 219.9
[M+CH3COO]- 569.29675 246.9
[M+Na-2H]- 531.25757 212.7
[M]+ 510.28235 218.8
[M]- 510.28345 218.8
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

No patent data available for this compound.