CID 492394

Chembl384605

Structural Information

Molecular Formula
C50H64O19
SMILES
C[C@@]12CCC3[C@@](C1CC=C4[C@]2(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@H]7[C@]3(COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)CO)O)C
InChI
InChI=1S/C50H64O19/c1-45(2)10-12-49(44(65)69-43-39(62)38(61)35(58)28(18-51)67-43)13-11-47(4)23(24(49)16-45)6-7-29-46(3)17-27(55)40-50(19-52,30(46)8-9-48(29,47)5)20-66-41(63)21-14-25(53)33(56)36(59)31(21)32-22(42(64)68-40)15-26(54)34(57)37(32)60/h6,14-15,24,27-30,35,38-40,43,51-62H,7-13,16-20H2,1-5H3/t24?,27-,28-,29?,30?,35-,38+,39-,40+,43+,46-,47-,48-,49+,50+/m1/s1
InChIKey
ZCQHSNFIEVLUDZ-YGFXOVANSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,5R,6S,9S,19R,21R,22R)-21,27,28,29,32,33,34-heptahydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-24,37-dioxo-23,38-dioxaoctacyclo[20.17.0.02,19.05,18.06,15.09,14.025,30.031,36]nonatriaconta-15,25,27,29,31,33,35-heptaene-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

968.4042 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.41148 321.5
[M+Na]+ 991.39342 326.4
[M-H]- 967.39692 317.6
[M+NH4]+ 986.43802 322.0
[M+K]+ 1007.3674 310.6
[M+H-H2O]+ 951.40146 311.0
[M+HCOO]- 1013.4024 322.2
[M+CH3COO]- 1027.4181 324.1
[M+Na-2H]- 989.37887 340.4
[M]+ 968.40365 329.8
[M]- 968.40475 329.8
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.