PubChemLite - Lmpk13070001 (C38H52O10)

Structural Information

Molecular Formula

SMILES

CC(C)C(C1C(=O)C(C(=O)C(C1=O)(C)C)(C)C)C2=C(C(=C(C(=C2O)C(=O)C(C)C)O)C(C3C(=O)C(C(=O)C(C3=O)(C)C)(C)C)C(C)C)O

InChI

InChI=1S/C38H52O10/c1-15(2)18(22-29(43)35(7,8)33(47)36(9,10)30(22)44)20-26(40)21(28(42)24(27(20)41)25(39)17(5)6)19(16(3)4)23-31(45)37(11,12)34(48)38(13,14)32(23)46/h15-19,22-23,40-42H,1-14H3

InChIKey

BNEWVBNQXXUDIZ-UHFFFAOYSA-N

Compound name

2,2,4,4-tetramethyl-6-[2-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)-5-[2-methyl-1-(3,3,5,5-tetramethyl-2,4,6-trioxocyclohexyl)propyl]phenyl]propyl]cyclohexane-1,3,5-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]+	669.36328	216.3
[M+Na]+	691.34522	221.9
[M-H]-	667.34872	221.2
[M+NH4]+	686.38982	258.0
[M+K]+	707.31916	225.0
[M+H-H2O]+	651.35326	217.0
[M+HCOO]-	713.35420	256.2
[M+CH3COO]-	727.36985	284.3
[M+Na-2H]-	689.33067	206.4
[M]+	668.35545	222.9
[M]-	668.35655	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.36328

216.3

[M+Na]+

691.34522

221.9

[M-H]-

667.34872

221.2

[M+NH4]+

686.38982

258.0

[M+K]+

707.31916

225.0

[M+H-H2O]+

651.35326

217.0

[M+HCOO]-

713.35420

256.2

[M+CH3COO]-

727.36985

284.3

[M+Na-2H]-

689.33067

206.4

[M]+

668.35545

222.9

[M]-

668.35655

222.9

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

Lmpk13070001

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe