CID 514181

Phyllanthusiin c

Structural Information

Molecular Formula
C40H30O26
SMILES
C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(CC(C7(O6)O)O)(C(=O)O3)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
InChI
InChI=1S/C40H30O26/c41-12-1-8(2-13(42)22(12)47)33(53)65-37-31-30-28(64-38(57)39(58)6-18(46)40(59)32(39)21-11(36(56)63-31)5-16(45)25(50)29(21)66-40)17(61-37)7-60-34(54)9-3-14(43)23(48)26(51)19(9)20-10(35(55)62-30)4-15(44)24(49)27(20)52/h1-5,17-18,28,30-32,37,41-52,58-59H,6-7H2/t17-,18?,28-,30+,31-,32?,37+,39?,40?/m1/s1
InChIKey
LCJOXNIMFDLZJH-KCRIIDRDSA-N
Compound name
[(7R,8S,26R,28S,29R)-1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.04,38.07,26.08,29.011,16.017,22.032,37]nonatriaconta-11,13,15,17,19,21,32,34,36-nonaen-28-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

926.10254 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.10982 281.7
[M+Na]+ 949.09176 288.0
[M-H]- 925.09526 282.1
[M+NH4]+ 944.13636 284.6
[M+K]+ 965.06570 281.7
[M+H-H2O]+ 909.09980 277.3
[M+HCOO]- 971.10074 285.3
[M+CH3COO]- 985.11639 287.8
[M+Na-2H]- 947.07721 296.8
[M]+ 926.10199 293.7
[M]- 926.10309 293.7
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.