PubChemLite - Crassostreaxanthin a (C40H54O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@H](O[C@@]1(C)CC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C[C@H](CC2(C)C)O)C)/C)/C)CC(=O)C

InChI

InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-37-32(5)23-35(42)26-39(37,8)9)15-11-12-16-29(2)19-14-20-31(4)38(43)27-40(10)33(6)24-36(44-40)25-34(7)41/h11-20,33,35-36,42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,35-,36-,40+/m1/s1

InChIKey

KFNGKYUGHHQDEE-AXWOCEAUSA-N

Compound name

(3E,5E,7E,9E,11E,13E,15E)-1-[(2S,3R,5R)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-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	248.6
[M+Na]+	621.39142	252.3
[M-H]-	597.39492	249.9
[M+NH4]+	616.43602	254.9
[M+K]+	637.36536	241.1
[M+H-H2O]+	581.39946	238.7
[M+HCOO]-	643.40040	250.0
[M+CH3COO]-	657.41605	261.5
[M+Na-2H]-	619.37687	232.9
[M]+	598.40165	242.8
[M]-	598.40275	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.40948

248.6

[M+Na]+

621.39142

252.3

[M-H]-

597.39492

249.9

[M+NH4]+

616.43602

254.9

[M+K]+

637.36536

241.1

[M+H-H2O]+

581.39946

238.7

[M+HCOO]-

643.40040

250.0

[M+CH3COO]-

657.41605

261.5

[M+Na-2H]-

619.37687

232.9

[M]+

598.40165

242.8

[M]-

598.40275

242.8

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

Crassostreaxanthin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe