CID 85229371

Phyllanthusol a

Structural Information

Molecular Formula
C35H49NO19
SMILES
CC1COC2(CC1OC(=O)C3=CC=C(C=C3)O)C(C4(C(CC(CC4O2)C(=O)OC5CC(C(C(C5OC6C(C(C(C(O6)CO)O)O)NC(=O)C)O)O)O)O)O)O
InChI
InChI=1S/C35H49NO19/c1-13-12-50-34(10-20(13)52-30(46)15-3-5-17(39)6-4-15)33(48)35(49)22(41)7-16(8-23(35)55-34)31(47)51-19-9-18(40)25(42)28(45)29(19)54-32-24(36-14(2)38)27(44)26(43)21(11-37)53-32/h3-6,13,16,18-29,32-33,37,39-45,48-49H,7-12H2,1-2H3,(H,36,38)
InChIKey
SOPCBMVDCMSEPI-UHFFFAOYSA-N
Compound name
[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5-trihydroxycyclohexyl] 3,3a,4-trihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methylspiro[3,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

787.28986 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.29714 263.4
[M+Na]+ 810.27908 263.3
[M+NH4]+ 805.32368 263.9
[M+K]+ 826.25302 268.8
[M-H]- 786.28258 257.4
[M+Na-2H]- 808.26453 282.2
[M]+ 787.28931 262.3
[M]- 787.29041 262.3
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