PubChemLite - Gamma-oryzanol (C40H58O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C

InChI

InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27-,29-,32+,33+,34+,37-,38+,39-,40+/m1/s1

InChIKey

FODTZLFLDFKIQH-FSVGXZBPSA-N

Compound name

[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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]+	603.44081	242.9
[M+Na]+	625.42275	245.1
[M-H]-	601.42625	248.2
[M+NH4]+	620.46735	254.0
[M+K]+	641.39669	241.3
[M+H-H2O]+	585.43079	236.6
[M+HCOO]-	647.43173	241.1
[M+CH3COO]-	661.44738	262.3
[M+Na-2H]-	623.40820	235.7
[M]+	602.43298	244.3
[M]-	602.43408	244.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.44081

242.9

[M+Na]+

625.42275

245.1

[M-H]-

601.42625

248.2

[M+NH4]+

620.46735

254.0

[M+K]+

641.39669

241.3

[M+H-H2O]+

585.43079

236.6

[M+HCOO]-

647.43173

241.1

[M+CH3COO]-

661.44738

262.3

[M+Na-2H]-

623.40820

235.7

[M]+

602.43298

244.3

[M]-

602.43408

244.3

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

Gamma-oryzanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe