PubChemLite - 3-o-methylniveusin a (C21H28O8)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)OC1CC2(C(CC(O2)(/C(=C\C3C1C(=C)C(=O)O3)/CO)OC)O)C

InChI

InChI=1S/C21H28O8/c1-6-11(2)18(24)28-15-8-20(4)16(23)9-21(26-5,29-20)13(10-22)7-14-17(15)12(3)19(25)27-14/h6-7,14-17,22-23H,3,8-10H2,1-2,4-5H3/b11-6-,13-7-

InChIKey

MEJPFLKDAHVOFR-OLIGCOFLSA-N

Compound name

[(2Z)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate

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]+	409.18568	202.7
[M+Na]+	431.16762	203.3
[M+NH4]+	426.21222	203.3
[M+K]+	447.14156	201.3
[M-H]-	407.17112	202.4
[M+Na-2H]-	429.15307	200.1
[M]+	408.17785	202.7
[M]-	408.17895	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.18568

202.7

[M+Na]+

431.16762

203.3

[M+NH4]+

426.21222

203.3

[M+K]+

447.14156

201.3

[M-H]-

407.17112

202.4

[M+Na-2H]-

429.15307

200.1

[M]+

408.17785

202.7

[M]-

408.17895

202.7

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

3-o-methylniveusin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe