PubChemLite - Rhuscholide a (C31H42O3)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC1=C2C(=CC(=C1)O)C(=C(C)C)C(=O)O2)/C)/C)/C)C

InChI

InChI=1S/C31H42O3/c1-21(2)11-8-12-23(5)13-9-14-24(6)15-10-16-25(7)17-18-26-19-27(32)20-28-29(22(3)4)31(33)34-30(26)28/h11,13,15,17,19-20,32H,8-10,12,14,16,18H2,1-7H3/b23-13+,24-15+,25-17+

InChIKey

LPJLAXYRFCLYIG-HBKYZHKXSA-N

Compound name

5-hydroxy-3-propan-2-ylidene-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-1-benzofuran-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]+	463.32068	225.1
[M+Na]+	485.30262	227.2
[M-H]-	461.30612	226.7
[M+NH4]+	480.34722	234.8
[M+K]+	501.27656	220.4
[M+H-H2O]+	445.31066	218.7
[M+HCOO]-	507.31160	235.6
[M+CH3COO]-	521.32725	239.6
[M+Na-2H]-	483.28807	213.5
[M]+	462.31285	227.7
[M]-	462.31395	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.32068

225.1

[M+Na]+

485.30262

227.2

[M-H]-

461.30612

226.7

[M+NH4]+

480.34722

234.8

[M+K]+

501.27656

220.4

[M+H-H2O]+

445.31066

218.7

[M+HCOO]-

507.31160

235.6

[M+CH3COO]-

521.32725

239.6

[M+Na-2H]-

483.28807

213.5

[M]+

462.31285

227.7

[M]-

462.31395

227.7

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

Rhuscholide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe