PubChemLite - Fucoxanthinol (C40H56O5)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)O)(C)O

InChI

InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22?,32-,33-,38+,39+,40-/m0/s1

InChIKey

NZEPSBGUXWWWSI-FWFPOGQTSA-N

Compound name

None

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]+	617.42008	237.7
[M+Na]+	639.40202	242.6
[M+NH4]+	634.44662	244.9
[M+K]+	655.37596	231.3
[M-H]-	615.40552	243.2
[M+Na-2H]-	637.38747	241.7
[M]+	616.41225	241.2
[M]-	616.41335	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.42008

237.7

[M+Na]+

639.40202

242.6

[M+NH4]+

634.44662

244.9

[M+K]+

655.37596

231.3

[M-H]-

615.40552

243.2

[M+Na-2H]-

637.38747

241.7

[M]+

616.41225

241.2

[M]-

616.41335

241.2

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

Fucoxanthinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe