Capsorubinidione (C40H52O4)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(/C)\C=C/C=C(\C)/C=C\C(=O)C1(CC(=O)CC1(C)C)C)/C=C/C=C(/C)\C=C\C(=O)C2(CC(=O)CC2(C)C)C

InChI

InChI=1S/C40H52O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24H,25-28H2,1-10H3/b12-11+,17-13-,18-14+,23-21-,24-22+,29-15+,30-16+,31-19+,32-20-

InChIKey

YOYRSOYUXNJBMN-SBFVYLSTSA-N

Compound name

(2Z,4E,6Z,8E,10E,12E,14E,16Z,18E)-4,8,13,17-tetramethyl-1,20-bis(1,2,2-trimethyl-4-oxocyclopentyl)icosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-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]+	597.393816	233.7
[M+Na]+	619.375758	235.4
[M-H]-	595.379264	237.2
[M+NH4]+	614.420363	258.2
[M+K]+	635.349698	226.4
[M+H-H2O]+	579.383800	233.7
[M+HCOO]-	641.384741	252.9
[M+CH3COO]-	655.400391	259.2
[M+Na-2H]-	617.361206	220.7
[M]+	596.38599142	233.9
[M]-	596.38708858	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.393816

233.7

[M+Na]+

619.375758

235.4

[M-H]-

595.379264

237.2

[M+NH4]+

614.420363

258.2

[M+K]+

635.349698

226.4

[M+H-H2O]+

579.383800

233.7

[M+HCOO]-

641.384741

252.9

[M+CH3COO]-

655.400391

259.2

[M+Na-2H]-

617.361206

220.7

[M]+

596.38599142

233.9

[M]-

596.38708858

233.9

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

Capsorubinidione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe