CID 6475511

(1s,4r,7s,8ar)-4-(2,4-dimethyl-oct-2-enoyloxy)-6-hydroxy-7-(1-hydroxymethyl-vinyl)-8a-methyl-1,2,3,4,6,7,8,8a-octahydro-naphthalene-1-carboxylic acid

Structural Information

Molecular Formula
C25H38O6
SMILES
CCCCC(C)/C=C(/C)\C(=O)O[C@@H]1CC[C@@H]([C@@]2(C1=CC([C@@H](C2)C(=C)CO)O)C)C(=O)O
InChI
InChI=1S/C25H38O6/c1-6-7-8-15(2)11-16(3)24(30)31-22-10-9-19(23(28)29)25(5)13-18(17(4)14-26)21(27)12-20(22)25/h11-12,15,18-19,21-22,26-27H,4,6-10,13-14H2,1-3,5H3,(H,28,29)/b16-11-/t15?,18-,19+,21?,22+,25+/m0/s1
InChIKey
KQTWFHPYSNKJMM-QPJDKYITSA-N
Compound name
(1S,4R,7S,8aR)-4-[(Z)-2,4-dimethyloct-2-enoyl]oxy-6-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

434.26685 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.27413 205.5
[M+Na]+ 457.25607 206.0
[M-H]- 433.25957 203.3
[M+NH4]+ 452.30067 215.8
[M+K]+ 473.23001 202.9
[M+H-H2O]+ 417.26411 200.6
[M+HCOO]- 479.26505 210.9
[M+CH3COO]- 493.28070 228.3
[M+Na-2H]- 455.24152 197.1
[M]+ 434.26630 203.3
[M]- 434.26740 203.3
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.