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

literature stripe

Patent stripe

patents stripe