CID 176514943

[(1r,2s,6s,7r,8r,9s,10r,11r,13s,15r)-1,6,7,8,9-pentahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadec-3-enyl] decanoate

Structural Information

Molecular Formula
C30H48O9
SMILES
CCCCCCCCCC(=O)O[C@@]12C[C@H]([C@@]3([C@@H]4C=C(C(=O)[C@]4([C@@H]([C@]([C@H]([C@H]3[C@@H]1C2(C)C)O)(CO)O)O)O)C)O)C
InChI
InChI=1S/C30H48O9/c1-6-7-8-9-10-11-12-13-20(32)39-28-15-18(3)29(37)19-14-17(2)23(33)30(19,38)25(35)27(36,16-31)24(34)21(29)22(28)26(28,4)5/h14,18-19,21-22,24-25,31,34-38H,6-13,15-16H2,1-5H3/t18-,19+,21-,22-,24+,25-,27-,28+,29+,30-/m1/s1
InChIKey
NTOIIWXXJDRORF-KZIRZGDCSA-N
Compound name
[(1R,2S,6S,7R,8R,9S,10R,11R,13S,15R)-1,6,7,8,9-pentahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadec-3-enyl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.32983 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.33711 217.5
[M+Na]+ 575.31905 222.9
[M-H]- 551.32255 216.4
[M+NH4]+ 570.36365 227.9
[M+K]+ 591.29299 221.4
[M+H-H2O]+ 535.32709 219.0
[M+HCOO]- 597.32803 216.5
[M+CH3COO]- 611.34368 243.8
[M+Na-2H]- 573.30450 217.3
[M]+ 552.32928 223.8
[M]- 552.33038 223.8
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.