Semimyrtucommulone (C25H34O7)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1O)C(=O)C(C)C)O)C(C2=C(C(C(=O)C(C2=O)(C)C)(C)C)O)C(C)C)O

InChI

InChI=1S/C25H34O7/c1-10(2)13(15-21(30)24(6,7)23(32)25(8,9)22(15)31)14-18(27)12(5)19(28)16(20(14)29)17(26)11(3)4/h10-11,13,27-30H,1-9H3

InChIKey

LQOPKPCZNCPZQE-UHFFFAOYSA-N

Compound name

5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]propyl]cyclohex-4-ene-1,3-dione

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]+	447.23772	193.9
[M+Na]+	469.21966	201.6
[M-H]-	445.22316	196.3
[M+NH4]+	464.26426	205.7
[M+K]+	485.19360	200.3
[M+H-H2O]+	429.22770	190.9
[M+HCOO]-	491.22864	203.4
[M+CH3COO]-	505.24429	235.4
[M+Na-2H]-	467.20511	186.4
[M]+	446.22989	197.7
[M]-	446.23099	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.23772

193.9

[M+Na]+

469.21966

201.6

[M-H]-

445.22316

196.3

[M+NH4]+

464.26426

205.7

[M+K]+

485.19360

200.3

[M+H-H2O]+

429.22770

190.9

[M+HCOO]-

491.22864

203.4

[M+CH3COO]-

505.24429

235.4

[M+Na-2H]-

467.20511

186.4

[M]+

446.22989

197.7

[M]-

446.23099

197.7

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

Semimyrtucommulone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe