PubChemLite - Violerythrin (C38H44O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=O)C1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)C(=O)C2(C)C)C)\C)\C)/C)/C

InChI

InChI=1S/C38H44O4/c1-25(17-13-19-27(3)21-23-31-29(5)33(39)35(41)37(31,7)8)15-11-12-16-26(2)18-14-20-28(4)22-24-32-30(6)34(40)36(42)38(32,9)10/h11-24H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,25-15+,26-16+,27-19+,28-20+

InChIKey

DXGGDMSNCNNMOK-KNZSRCDBSA-N

Compound name

3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3,4-dioxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-3-ene-1,2-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]+	565.33128	226.1
[M+Na]+	587.31322	232.1
[M-H]-	563.31672	231.8
[M+NH4]+	582.35782	239.2
[M+K]+	603.28716	221.5
[M+H-H2O]+	547.32126	224.0
[M+HCOO]-	609.32220	240.6
[M+CH3COO]-	623.33785	257.8
[M+Na-2H]-	585.29867	212.1
[M]+	564.32345	230.0
[M]-	564.32455	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.33128

226.1

[M+Na]+

587.31322

232.1

[M-H]-

563.31672

231.8

[M+NH4]+

582.35782

239.2

[M+K]+

603.28716

221.5

[M+H-H2O]+

547.32126

224.0

[M+HCOO]-

609.32220

240.6

[M+CH3COO]-

623.33785

257.8

[M+Na-2H]-

585.29867

212.1

[M]+

564.32345

230.0

[M]-

564.32455

230.0

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

Violerythrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe