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

literature stripe

Patent stripe

patents stripe