PubChemLite - 38045-62-4 (C31H44O6)

Structural Information

Molecular Formula

SMILES

CC1=C2CC(CCC2(C3C(C1=O)C(=O)C4(O3)CC5(CCC(CC5=C(C4=O)C)C(C)(C)O)C)C)C(C)(C)O

InChI

InChI=1S/C31H44O6/c1-16-21-14-19(28(5,6)36)10-12-30(21,8)26-22(23(16)32)25(34)31(37-26)15-29(7)11-9-18(27(3,4)35)13-20(29)17(2)24(31)33/h18-19,22,26,35-36H,9-15H2,1-8H3

InChIKey

SKUVBRVOKSCXDJ-UHFFFAOYSA-N

Compound name

7,7'-bis(2-hydroxypropan-2-yl)-1',4'a,5,9a-tetramethylspiro[3a,6,7,8,9,9b-hexahydrobenzo[g][1]benzofuran-2,3'-5,6,7,8-tetrahydro-4H-naphthalene]-2',3,4-trione

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]+	513.32108	222.0
[M+Na]+	535.30302	227.5
[M-H]-	511.30652	225.9
[M+NH4]+	530.34762	237.2
[M+K]+	551.27696	224.0
[M+H-H2O]+	495.31106	217.6
[M+HCOO]-	557.31200	220.6
[M+CH3COO]-	571.32765	247.2
[M+Na-2H]-	533.28847	222.2
[M]+	512.31325	219.5
[M]-	512.31435	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.32108

222.0

[M+Na]+

535.30302

227.5

[M-H]-

511.30652

225.9

[M+NH4]+

530.34762

237.2

[M+K]+

551.27696

224.0

[M+H-H2O]+

495.31106

217.6

[M+HCOO]-

557.31200

220.6

[M+CH3COO]-

571.32765

247.2

[M+Na-2H]-

533.28847

222.2

[M]+

512.31325

219.5

[M]-

512.31435

219.5

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

38045-62-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe