CID 44566375

98891-44-2

Structural Information

Molecular Formula
C28H38O11
SMILES
CC1=CC[C@]23CC[C@H]([C@]2(CC1)OC(=O)C)[C@@](OC3=O)(C)/C=C/C=C(\C)/C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C28H38O11/c1-15-7-11-27-12-9-19(28(27,13-8-15)38-17(3)30)26(4,39-25(27)35)10-5-6-16(2)23(34)37-24-22(33)21(32)20(31)18(14-29)36-24/h5-7,10,18-22,24,29,31-33H,8-9,11-14H2,1-4H3/b10-5+,16-6+/t18-,19+,20-,21+,22-,24+,26-,27-,28+/m1/s1
InChIKey
IVYWRYGMQNKDQB-VHJBJYHKSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

550.2414 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.24868 221.8
[M+Na]+ 573.23062 222.1
[M-H]- 549.23412 225.4
[M+NH4]+ 568.27522 229.4
[M+K]+ 589.20456 226.0
[M+H-H2O]+ 533.23866 218.1
[M+HCOO]- 595.23960 222.3
[M+CH3COO]- 609.25525 242.9
[M+Na-2H]- 571.21607 217.9
[M]+ 550.24085 219.7
[M]- 550.24195 219.7
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.