CID 198141

Calendulozide b

Structural Information

Molecular Formula
C48H78O18
SMILES
C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(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)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O
InChI
InChI=1S/C48H78O18/c1-43(2)14-16-48(42(60)66-41-36(58)33(55)31(53)25(20-50)62-41)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-39-37(59)34(56)38(26(21-51)63-39)65-40-35(57)32(54)30(52)24(19-49)61-40/h8,23-41,49-59H,9-21H2,1-7H3/t23-,24-,25-,26-,27?,28-,29+,30+,31-,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,45+,46-,47-,48+/m1/s1
InChIKey
NAIMCEFAGOEXSH-PWVHTFILSA-N
Compound name
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

942.5188 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.52608 306.5
[M+Na]+ 965.50802 308.1
[M-H]- 941.51152 301.2
[M+NH4]+ 960.55262 306.1
[M+K]+ 981.48196 299.0
[M+H-H2O]+ 925.51606 300.1
[M+HCOO]- 987.51700 306.7
[M+CH3COO]- 1001.5327 309.1
[M+Na-2H]- 963.49347 330.9
[M]+ 942.51825 308.8
[M]- 942.51935 308.8
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