PubChemLite - Pyranocoumarin menthyloco deriv. (C36H50O9)

Structural Information

Molecular Formula

SMILES

CC1CCC(C(C1)OC(=O)OC2C(C(OC3=C2C4=C(C=C3)C=CC(=O)O4)(C)C)OC(=O)OC5CC(CCC5C(C)C)C)C(C)C

InChI

InChI=1S/C36H50O9/c1-19(2)24-13-9-21(5)17-27(24)40-34(38)43-32-30-26(15-11-23-12-16-29(37)42-31(23)30)45-36(7,8)33(32)44-35(39)41-28-18-22(6)10-14-25(28)20(3)4/h11-12,15-16,19-22,24-25,27-28,32-33H,9-10,13-14,17-18H2,1-8H3

InChIKey

VHSCXZVKCXNRPH-UHFFFAOYSA-N

Compound name

[8,8-dimethyl-9-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate

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]+	627.35274	251.1
[M+Na]+	649.33468	250.8
[M-H]-	625.33818	260.2
[M+NH4]+	644.37928	252.9
[M+K]+	665.30862	253.4
[M+H-H2O]+	609.34272	240.2
[M+HCOO]-	671.34366	252.2
[M+CH3COO]-	685.35931	271.8
[M+Na-2H]-	647.32013	242.2
[M]+	626.34491	253.8
[M]-	626.34601	253.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.35274

251.1

[M+Na]+

649.33468

250.8

[M-H]-

625.33818

260.2

[M+NH4]+

644.37928

252.9

[M+K]+

665.30862

253.4

[M+H-H2O]+

609.34272

240.2

[M+HCOO]-

671.34366

252.2

[M+CH3COO]-

685.35931

271.8

[M+Na-2H]-

647.32013

242.2

[M]+

626.34491

253.8

[M]-

626.34601

253.8

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

Pyranocoumarin menthyloco deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe