26931-87-3 (C15H20O4)

Structural Information

Molecular Formula

SMILES

C/C/1=C\CC/C(=C/[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)O)/CO

InChI

InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-12(17)14-10(2)15(18)19-13(14)6-9/h4,7,12-14,16-17H,2-3,5-6,8H2,1H3/b9-4+,11-7-/t12-,13+,14+/m1/s1

InChIKey

WMFCEEAYDCXJCA-MRPJSKIDSA-N

Compound name

(3aS,4R,5Z,9E,11aS)-4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-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]+	265.143446	156.9
[M+Na]+	287.125388	164.6
[M-H]-	263.128894	157.2
[M+NH4]+	282.169993	172.0
[M+K]+	303.099328	162.4
[M+H-H2O]+	247.133430	155.9
[M+HCOO]-	309.134371	172.7
[M+CH3COO]-	323.150021	189.5
[M+Na-2H]-	285.110836	156.6
[M]+	264.13562142	153.1
[M]-	264.13671858	153.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

265.143446

156.9

[M+Na]+

287.125388

164.6

[M-H]-

263.128894

157.2

[M+NH4]+

282.169993

172.0

[M+K]+

303.099328

162.4

[M+H-H2O]+

247.133430

155.9

[M+HCOO]-

309.134371

172.7

[M+CH3COO]-

323.150021

189.5

[M+Na-2H]-

285.110836

156.6

[M]+

264.13562142

153.1

[M]-

264.13671858

153.1

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

26931-87-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe