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 290.4
[M+Na]+ 1107.1132 296.7
[M-H]- 1083.1167 291.3
[M+NH4]+ 1102.1578 293.9
[M+K]+ 1123.0872 291.3
[M+H-H2O]+ 1067.1213 295.6
[M+HCOO]- 1129.1222 294.4
[M+CH3COO]- 1143.1379 296.4
[M+Na-2H]- 1105.0987 308.4
[M]+ 1084.1235 302.9
[M]- 1084.1245 302.9
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.