CID 56841040

Acetyltanghinin

Structural Information

Molecular Formula
C34H48O11
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)OC(=O)C
InChI
InChI=1S/C34H48O11/c1-17-27(42-18(2)35)28(39-6)29(43-19(3)36)30(41-17)44-22-7-10-31(4)21(14-22)15-25-34(45-25)24(31)9-11-32(5)23(8-12-33(32,34)38)20-13-26(37)40-16-20/h13,17,21-25,27-30,38H,7-12,14-16H2,1-6H3/t17-,21-,22-,23+,24+,25-,27-,28+,29-,30-,31-,32+,33+,34+/m0/s1
InChIKey
MSVNFIDZTSECPU-RTZMMQLXSA-N
Compound name
[(2S,3S,4R,5S,6R)-5-acetyloxy-6-[[(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-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

632.31964 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.32692 236.8
[M+Na]+ 655.30886 243.1
[M+NH4]+ 650.35346 246.7
[M+K]+ 671.28280 239.0
[M-H]- 631.31236 249.4
[M+Na-2H]- 653.29431 238.2
[M]+ 632.31909 242.8
[M]- 632.32019 242.8
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