Dtxsid50955031 (C15H20O5)

Structural Information

Molecular Formula

SMILES

C[C@]12[C@H]3[C@H](CC([C@@H]3O)(C)C)[C@@H](C14C(O4)C(=O)[C@@]25CO5)O

InChI

InChI=1S/C15H20O5/c1-12(2)4-6-7(9(12)17)13(3)14(5-19-14)10(18)11-15(13,20-11)8(6)16/h6-9,11,16-17H,4-5H2,1-3H3/t6-,7-,8-,9+,11?,13+,14-,15?/m0/s1

InChIKey

OMAFWWAJLVYWPU-OVTUTYDCSA-N

Compound name

(2S,3S,6R,7R,8S,9S)-2,6-dihydroxy-5,5,8-trimethylspiro[12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-9,2'-oxirane]-10-one

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	159.5
[M+Na]+	303.120288	170.1
[M-H]-	279.123794	167.4
[M+NH4]+	298.164893	174.8
[M+K]+	319.094228	170.3
[M+H-H2O]+	263.128330	162.4
[M+HCOO]-	325.129271	166.3
[M+CH3COO]-	339.144921	170.0
[M+Na-2H]-	301.105736	162.8
[M]+	280.13052142	168.6
[M]-	280.13161858	168.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

281.138346

159.5

[M+Na]+

303.120288

170.1

[M-H]-

279.123794

167.4

[M+NH4]+

298.164893

174.8

[M+K]+

319.094228

170.3

[M+H-H2O]+

263.128330

162.4

[M+HCOO]-

325.129271

166.3

[M+CH3COO]-

339.144921

170.0

[M+Na-2H]-

301.105736

162.8

[M]+

280.13052142

168.6

[M]-

280.13161858

168.6

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

Dtxsid50955031

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe