PubChemLite - Isomytiloxanthin (C40H54O4)

Structural Information

Molecular Formula

SMILES

CC1CC(=O)CC(C1(CC(=O)/C(=C/C=C\C(=C\C=C\C=C(\C)/C=C\C=C(\C)/C#CC2=C(CC(CC2(C)C)O)C)\C)/C)O)(C)C

InChI

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

InChIKey

BNDHJHDWBOVXQE-DUUAFRJNSA-N

Compound name

4-hydroxy-4-[(3E,5Z,7E,9E,11Z,13Z,15Z)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,3,5-trimethylcyclohexan-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	242.8
[M+Na]+	621.39142	247.4
[M-H]-	597.39492	242.8
[M+NH4]+	616.43602	250.2
[M+K]+	637.36536	235.2
[M+H-H2O]+	581.39946	234.1
[M+HCOO]-	643.40040	242.8
[M+CH3COO]-	657.41605	259.9
[M+Na-2H]-	619.37687	229.2
[M]+	598.40165	234.7
[M]-	598.40275	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.40948

242.8

[M+Na]+

621.39142

247.4

[M-H]-

597.39492

242.8

[M+NH4]+

616.43602

250.2

[M+K]+

637.36536

235.2

[M+H-H2O]+

581.39946

234.1

[M+HCOO]-

643.40040

242.8

[M+CH3COO]-

657.41605

259.9

[M+Na-2H]-

619.37687

229.2

[M]+

598.40165

234.7

[M]-

598.40275

234.7

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

Isomytiloxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe