PubChemLite - 7,8-didehydro-3,3',8'-trihydroxy-b,k-carotene-6'-one (C40H54O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-

InChIKey

WSLGBPCJDUQFND-FAIJJFIFSA-N

Compound name

(2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one

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]+	599.40948	250.2
[M+Na]+	621.39142	254.2
[M-H]-	597.39492	249.1
[M+NH4]+	616.43602	258.4
[M+K]+	637.36536	241.1
[M+H-H2O]+	581.39946	242.5
[M+HCOO]-	643.40040	249.8
[M+CH3COO]-	657.41605	256.2
[M+Na-2H]-	619.37687	234.4
[M]+	598.40165	241.2
[M]-	598.40275	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.40948

250.2

[M+Na]+

621.39142

254.2

[M-H]-

597.39492

249.1

[M+NH4]+

616.43602

258.4

[M+K]+

637.36536

241.1

[M+H-H2O]+

581.39946

242.5

[M+HCOO]-

643.40040

249.8

[M+CH3COO]-

657.41605

256.2

[M+Na-2H]-

619.37687

234.4

[M]+

598.40165

241.2

[M]-

598.40275

241.2

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

7,8-didehydro-3,3',8'-trihydroxy-b,k-carotene-6'-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe