CID 5274625

(4as,6ar,6br,10s,12ar,14bs)-6a-[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-10-[(e)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-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

Structural Information

Molecular Formula
C49H62O10
SMILES
C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=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)O)C)(C)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC
InChI
InChI=1S/C49H62O10/c1-44(2)22-23-48(43(55)56)24-25-49(29-58-41(53)16-10-30-8-13-34(50)36(52)26-30)32(33(48)28-44)12-15-39-46(5)20-19-40(45(3,4)38(46)18-21-47(39,49)6)59-42(54)17-11-31-9-14-35(51)37(27-31)57-7/h8-14,16-17,26-27,33,38-40,50-52H,15,18-25,28-29H2,1-7H3,(H,55,56)/b16-10+,17-11+/t33-,38?,39?,40-,46-,47+,48-,49-/m0/s1
InChIKey
OKBFTHVVTZUXNK-UBCWEOEXSA-N
Compound name
(4aS,6aR,6bR,10S,12aR,14bS)-6a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-10-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-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

1
References

0
Patents

810.4343 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.44158 283.7
[M+Na]+ 833.42352 283.2
[M-H]- 809.42702 284.8
[M+NH4]+ 828.46812 288.4
[M+K]+ 849.39746 282.4
[M+H-H2O]+ 793.43156 269.9
[M+HCOO]- 855.43250 273.1
[M+CH3COO]- 869.44815 293.0
[M+Na-2H]- 831.40897 302.9
[M]+ 810.43375 281.3
[M]- 810.43485 281.3
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.