(+)-hirusten-12-oic acid (C15H20O5)

Structural Information

Molecular Formula

SMILES

C[C@@]1(C[C@@H]2C[C@]34[C@H](O3)[C@@H](C(=C)[C@]4([C@@H]2C1)C)O)OC(=O)O

InChI

InChI=1S/C15H20O5/c1-7-10(16)11-15(19-11)5-8-4-13(2,20-12(17)18)6-9(8)14(7,15)3/h8-11,16H,1,4-6H2,2-3H3,(H,17,18)/t8-,9-,10-,11-,13+,14+,15-/m1/s1

InChIKey

LCFUOWBIHPHLEN-BLYYJXBTSA-N

Compound name

[(1S,3R,5S,7R,8R,10R,11R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecan-5-yl] hydrogen carbonate

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]+	281.138346	159.7
[M+Na]+	303.120288	170.5
[M-H]-	279.123794	165.6
[M+NH4]+	298.164893	181.7
[M+K]+	319.094228	167.1
[M+H-H2O]+	263.128330	160.7
[M+HCOO]-	325.129271	172.1
[M+CH3COO]-	339.144921	197.7
[M+Na-2H]-	301.105736	162.1
[M]+	280.13052142	165.1
[M]-	280.13161858	165.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

281.138346

159.7

[M+Na]+

303.120288

170.5

[M-H]-

279.123794

165.6

[M+NH4]+

298.164893

181.7

[M+K]+

319.094228

167.1

[M+H-H2O]+

263.128330

160.7

[M+HCOO]-

325.129271

172.1

[M+CH3COO]-

339.144921

197.7

[M+Na-2H]-

301.105736

162.1

[M]+

280.13052142

165.1

[M]-

280.13161858

165.1

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

(+)-hirusten-12-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe