CID 20055044

Tanghinin

Structural Information

Molecular Formula
C32H46O10
SMILES
C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@]46[C@@H](O6)C[C@@H]3C2)O)C7=CC(=O)OC7)C)C)OC(=O)C)OC)O
InChI
InChI=1S/C32H46O10/c1-16-25(35)26(37-5)27(40-17(2)33)28(39-16)41-20-6-9-29(3)19(13-20)14-23-32(42-23)22(29)8-10-30(4)21(7-11-31(30,32)36)18-12-24(34)38-15-18/h12,16,19-23,25-28,35-36H,6-11,13-15H2,1-5H3/t16-,19-,20-,21+,22+,23-,25-,26+,27-,28-,29-,30+,31+,32+/m0/s1
InChIKey
BTRWTSHCXGFFFL-NNYOWCKQSA-N
Compound name
[(2R,3S,4R,5S,6S)-5-hydroxy-2-[[(1R,3S,5S,7S,10S,11R,14R,15R,18R)-18-hydroxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-yl]oxy]-4-methoxy-6-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
Patents

590.3091 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.31638 222.2
[M+Na]+ 613.29832 226.1
[M-H]- 589.30182 231.7
[M+NH4]+ 608.34292 229.5
[M+K]+ 629.27226 228.7
[M+H-H2O]+ 573.30636 220.0
[M+HCOO]- 635.30730 216.9
[M+CH3COO]- 649.32295 226.9
[M+Na-2H]- 611.28377 219.3
[M]+ 590.30855 227.0
[M]- 590.30965 227.0
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.