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]+ 435.274126 205.5
[M+Na]+ 457.256068 206.0
[M-H]- 433.259574 203.3
[M+NH4]+ 452.300673 215.8
[M+K]+ 473.230008 202.9
[M+H-H2O]+ 417.264110 200.6
[M+HCOO]- 479.265051 210.9
[M+CH3COO]- 493.280701 228.3
[M+Na-2H]- 455.241516 197.1
[M]+ 434.26630142 203.3
[M]- 434.26739858 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

literature stripe

Patent stripe

No patent data available for this compound.