CID 6444290

Asprellic acid a

Structural Information

Molecular Formula
C48H60O8
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)COC(=O)/C=C/C6=CC=C(C=C6)O)C)(C)C)OC(=O)/C=C/C7=CC=C(C=C7)O
InChI
InChI=1S/C48H60O8/c1-43(2)25-26-47(42(53)54)27-28-48(30-55-40(51)19-11-31-7-13-33(49)14-8-31)35(36(47)29-43)17-18-38-45(5)23-22-39(44(3,4)37(45)21-24-46(38,48)6)56-41(52)20-12-32-9-15-34(50)16-10-32/h7-17,19-20,36-39,49-50H,18,21-30H2,1-6H3,(H,53,54)/b19-11+,20-12+/t36-,37-,38+,39-,45-,46+,47-,48-/m0/s1
InChIKey
YBOIBOWMTWFCEG-MVYRAAOISA-N
Compound name
(4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6a-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

764.42883 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.43611 278.4
[M+Na]+ 787.41805 278.1
[M-H]- 763.42155 280.7
[M+NH4]+ 782.46265 285.3
[M+K]+ 803.39199 274.8
[M+H-H2O]+ 747.42609 263.0
[M+HCOO]- 809.42703 269.6
[M+CH3COO]- 823.44268 284.8
[M+Na-2H]- 785.40350 273.3
[M]+ 764.42828 273.2
[M]- 764.42938 273.2
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