PubChemLite - Deoxyflexixanthin (C40H54O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)O)/C)/C

InChI

InChI=1S/C40H54O2/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-29-40(9,10)42)17-11-12-18-32(2)20-15-24-35(5)26-27-37-36(6)38(41)28-30-39(37,7)8/h11-27,42H,28-30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,31-17+,32-18+,33-21+,34-23+,35-24+

InChIKey

GCDPDLHIDNBTJP-BOBWQXBNSA-N

Compound name

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-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]+	567.41963	230.2
[M+Na]+	589.40157	244.1
[M-H]-	565.40507	229.9
[M+NH4]+	584.44617	239.6
[M+K]+	605.37551	243.8
[M+H-H2O]+	549.40961	235.0
[M+HCOO]-	611.41055	241.1
[M+CH3COO]-	625.42620	256.3
[M+Na-2H]-	587.38702	226.5
[M]+	566.41180	229.3
[M]-	566.41290	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.41963

230.2

[M+Na]+

589.40157

244.1

[M-H]-

565.40507

229.9

[M+NH4]+

584.44617

239.6

[M+K]+

605.37551

243.8

[M+H-H2O]+

549.40961

235.0

[M+HCOO]-

611.41055

241.1

[M+CH3COO]-

625.42620

256.3

[M+Na-2H]-

587.38702

226.5

[M]+

566.41180

229.3

[M]-

566.41290

229.3

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

Deoxyflexixanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe