CID 443344

Loganin pentaacetate

Structural Information

Molecular Formula
C27H36O15
SMILES
C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C27H36O15/c1-11-19(37-13(3)29)8-17-18(25(33)34-7)9-36-26(21(11)17)42-27-24(40-16(6)32)23(39-15(5)31)22(38-14(4)30)20(41-27)10-35-12(2)28/h9,11,17,19-24,26-27H,8,10H2,1-7H3/t11-,17+,19-,20+,21+,22+,23-,24+,26-,27-/m0/s1
InChIKey
AEJMLRVPTZEQEF-HISSRJBZSA-N
Compound name
methyl (1S,4aS,6S,7R,7aS)-6-acetyloxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.20544 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.21272 221.8
[M+Na]+ 623.19466 222.0
[M-H]- 599.19816 228.8
[M+NH4]+ 618.23926 257.8
[M+K]+ 639.16860 229.6
[M+H-H2O]+ 583.20270 216.4
[M+HCOO]- 645.20364 263.3
[M+CH3COO]- 659.21929 262.6
[M+Na-2H]- 621.18011 213.9
[M]+ 600.20489 234.5
[M]- 600.20599 234.5
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.