PubChemLite - (4ar,5s,8r)-8-(2,4-dimethyl-oct-2-enoyloxy)-2,9a-dihydroxy-3,4a-dimethyl-2,3,3a,4,4a,5,6,7,8,9a-decahydro-naphtho[2,3-b]furan-5-carboxylic acid (C25H38O7)

Structural Information

Molecular Formula

SMILES

CCCCC(C)/C=C(/C)\C(=O)O[C@@H]1CC[C@@H]([C@@]2(C1=CC3(C(C2)C(C(O3)O)C)O)C)C(=O)O

InChI

InChI=1S/C25H38O7/c1-6-7-8-14(2)11-15(3)22(28)31-20-10-9-17(21(26)27)24(5)12-18-16(4)23(29)32-25(18,30)13-19(20)24/h11,13-14,16-18,20,23,29-30H,6-10,12H2,1-5H3,(H,26,27)/b15-11-/t14?,16?,17-,18?,20-,23?,24-,25?/m1/s1

InChIKey

VUBFFVCJUJKTKT-LIKQQBORSA-N

Compound name

(4aR,5S,8R)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-2,9a-dihydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8-octahydrobenzo[f][1]benzofuran-5-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	451.26903	208.6
[M+Na]+	473.25097	210.9
[M-H]-	449.25447	208.4
[M+NH4]+	468.29557	221.9
[M+K]+	489.22491	209.1
[M+H-H2O]+	433.25901	205.5
[M+HCOO]-	495.25995	212.6
[M+CH3COO]-	509.27560	229.8
[M+Na-2H]-	471.23642	203.3
[M]+	450.26120	208.8
[M]-	450.26230	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.26903

208.6

[M+Na]+

473.25097

210.9

[M-H]-

449.25447

208.4

[M+NH4]+

468.29557

221.9

[M+K]+

489.22491

209.1

[M+H-H2O]+

433.25901

205.5

[M+HCOO]-

495.25995

212.6

[M+CH3COO]-

509.27560

229.8

[M+Na-2H]-

471.23642

203.3

[M]+

450.26120

208.8

[M]-

450.26230

208.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(4ar,5s,8r)-8-(2,4-dimethyl-oct-2-enoyloxy)-2,9a-dihydroxy-3,4a-dimethyl-2,3,3a,4,4a,5,6,7,8,9a-decahydro-naphtho[2,3-b]furan-5-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe