PubChemLite - Nigroxanthin (C40H54O2)

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/C2(C(=C)C=CCC2(C)C)O)/C)/C

InChI

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

InChIKey

BYJIOUBZISYXSQ-JEFJXCMXSA-N

Compound name

1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6,6-dimethyl-2-methylidenecyclohex-3-en-1-ol

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	235.2
[M+Na]+	589.40157	236.0
[M-H]-	565.40507	235.7
[M+NH4]+	584.44617	244.5
[M+K]+	605.37551	224.9
[M+H-H2O]+	549.40961	230.6
[M+HCOO]-	611.41055	240.7
[M+CH3COO]-	625.42620	254.4
[M+Na-2H]-	587.38702	223.0
[M]+	566.41180	230.3
[M]-	566.41290	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.41963

235.2

[M+Na]+

589.40157

236.0

[M-H]-

565.40507

235.7

[M+NH4]+

584.44617

244.5

[M+K]+

605.37551

224.9

[M+H-H2O]+

549.40961

230.6

[M+HCOO]-

611.41055

240.7

[M+CH3COO]-

625.42620

254.4

[M+Na-2H]-

587.38702

223.0

[M]+

566.41180

230.3

[M]-

566.41290

230.3

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

Nigroxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe