CID 74029796

Putranjivain a

Structural Information

Molecular Formula
C46H36O31
SMILES
C1C(C(C2(O1)C3C45CC(O2)(C6(C(C4C7=C(O6)C(=C(C=C7C(=O)OC8C9C(C(COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O9)O)O)O)O)O)O)OC8OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)(O3)O)O)O)O)O
InChI
InChI=1S/C46H36O31/c47-13-1-9(2-14(48)23(13)53)35(60)74-39-32-31-29(19(70-39)7-68-36(61)10-3-15(49)24(54)27(57)20(10)21-11(37(62)71-31)4-16(50)25(55)28(21)58)73-41(64)42-8-43(65)46(67)45(66,76-40(42)44(77-43)34(59)18(52)6-69-44)33(42)22-12(38(63)72-32)5-17(51)26(56)30(22)75-46/h1-5,18-19,29,31-34,39-40,47-59,65-67H,6-8H2
InChIKey
KCGMOSICDALEEK-UHFFFAOYSA-N
Compound name
(3',4',10,11,12,15,16,17,31,32,35,36,41-tridecahydroxy-2,7,20,28-tetraoxospiro[3,6,21,24,27,34,37,40-octaoxadecacyclo[27.13.2.01,38.04,23.05,26.08,13.014,19.033,44.035,41.036,43]tetratetraconta-8,10,12,14,16,18,29,31,33(44)-nonaene-39,2'-oxolane]-25-yl) 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

0
Patents

1084.124 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1085.1313 296.1
[M+Na]+ 1107.1132 297.2
[M+NH4]+ 1102.1578 297.4
[M+K]+ 1123.0872 306.4
[M-H]- 1083.1167 294.2
[M+Na-2H]- 1105.0987 311.8
[M]+ 1084.1235 296.5
[M]- 1084.1245 296.5
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.