CID 75251137

Platycodin d3

Structural Information

Molecular Formula
C63H102O33
SMILES
CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)OC1C(C(CO1)(CO)O)O)O
InChI
InChI=1S/C63H102O33/c1-24-45(92-51-44(81)46(29(70)18-85-51)93-55-48(82)62(84,22-67)23-88-55)40(77)43(80)52(89-24)94-47-35(72)28(69)17-86-54(47)96-56(83)63-12-11-57(2,3)13-26(63)25-7-8-32-58(4)14-27(68)49(61(20-65,21-66)33(58)9-10-59(32,5)60(25,6)15-34(63)71)95-53-42(79)39(76)37(74)31(91-53)19-87-50-41(78)38(75)36(73)30(16-64)90-50/h7,24,26-55,64-82,84H,8-23H2,1-6H3
InChIKey
XHKCYIRZWRRXNG-UHFFFAOYSA-N
Compound name
[3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

69
Patents

1386.6304 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1387.6377 356.6
[M+Na]+ 1409.6196 352.9
[M+NH4]+ 1404.6642 355.7
[M+K]+ 1425.5936 357.5
[M-H]- 1385.6231 351.7
[M+Na-2H]- 1407.6051 373.8
[M]+ 1386.6299 355.4
[M]- 1386.6309 355.4
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