PubChemLite - 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]+	597.39382	243.0
[M+Na]+	619.37576	243.8
[M+NH4]+	614.42036	241.6
[M+K]+	635.34970	242.4
[M-H]-	595.37926	238.1
[M+Na-2H]-	617.36121	243.0
[M]+	596.38599	241.5
[M]-	596.38709	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.39382

243.0

[M+Na]+

619.37576

243.8

[M+NH4]+

614.42036

241.6

[M+K]+

635.34970

242.4

[M-H]-

595.37926

238.1

[M+Na-2H]-

617.36121

243.0

[M]+

596.38599

241.5

[M]-

596.38709

241.5

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