PubChemLite - Tilefishxanthin iii (C40H52O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(CC1=O)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(=O)C(CC2(C)C)O)C)/C)/C

InChI

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

InChIKey

RAWKXKPJGBUIEG-QISQUURKSA-N

Compound name

5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-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]+	597.39382	237.2
[M+Na]+	619.37576	239.5
[M-H]-	595.37926	238.4
[M+NH4]+	614.42036	243.8
[M+K]+	635.34970	229.4
[M+H-H2O]+	579.38380	232.6
[M+HCOO]-	641.38474	243.2
[M+CH3COO]-	655.40039	262.8
[M+Na-2H]-	617.36121	222.8
[M]+	596.38599	235.4
[M]-	596.38709	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.39382

237.2

[M+Na]+

619.37576

239.5

[M-H]-

595.37926

238.4

[M+NH4]+

614.42036

243.8

[M+K]+

635.34970

229.4

[M+H-H2O]+

579.38380

232.6

[M+HCOO]-

641.38474

243.2

[M+CH3COO]-

655.40039

262.8

[M+Na-2H]-

617.36121

222.8

[M]+

596.38599

235.4

[M]-

596.38709

235.4

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

Tilefishxanthin iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe