PubChemLite - Nsc669148 (C34H58O9)

Structural Information

Molecular Formula

SMILES

CC1CCC(C(C1)OC(=O)C(C(C2C(OC(O2)(C)C)C3COC(O3)(C)C)O)C(=O)OC4CC(CCC4C(C)C)C)C(C)C

InChI

InChI=1S/C34H58O9/c1-18(2)22-13-11-20(5)15-24(22)39-31(36)27(32(37)40-25-16-21(6)12-14-23(25)19(3)4)28(35)30-29(42-34(9,10)43-30)26-17-38-33(7,8)41-26/h18-30,35H,11-17H2,1-10H3

InChIKey

JZTLVLJXRJOJGY-UHFFFAOYSA-N

Compound name

bis(5-methyl-2-propan-2-ylcyclohexyl) 2-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]propanedioate

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]+	611.41538	245.6
[M+Na]+	633.39732	242.2
[M-H]-	609.40082	256.2
[M+NH4]+	628.44192	248.7
[M+K]+	649.37126	247.3
[M+H-H2O]+	593.40536	244.0
[M+HCOO]-	655.40630	243.9
[M+CH3COO]-	669.42195	265.6
[M+Na-2H]-	631.38277	231.4
[M]+	610.40755	246.6
[M]-	610.40865	246.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.41538

245.6

[M+Na]+

633.39732

242.2

[M-H]-

609.40082

256.2

[M+NH4]+

628.44192

248.7

[M+K]+

649.37126

247.3

[M+H-H2O]+

593.40536

244.0

[M+HCOO]-

655.40630

243.9

[M+CH3COO]-

669.42195

265.6

[M+Na-2H]-

631.38277

231.4

[M]+

610.40755

246.6

[M]-

610.40865

246.6

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

Nsc669148

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe