O1-methyl o3-(tetramethyl[?]yl) propanedioate (C24H38O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCCC([C@@H]1CC[C@@H]3[C@@]24CCC(C4)([C@@H](C3)OC(=O)CC(=O)OC)C)(C)C

InChI

InChI=1S/C24H38O4/c1-21(2)9-6-10-23(4)17(21)8-7-16-13-18(28-20(26)14-19(25)27-5)22(3)11-12-24(16,23)15-22/h16-18H,6-15H2,1-5H3/t16-,17-,18+,22?,23-,24-/m0/s1

InChIKey

AHZFYNZHSPWMAG-XLFRLKBVSA-N

Compound name

1-O-methyl 3-O-[(1S,2S,7S,10S,12R)-2,6,6,13-tetramethyl-12-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] 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]+	391.284276	197.9
[M+Na]+	413.266218	201.5
[M-H]-	389.269724	200.4
[M+NH4]+	408.310823	221.6
[M+K]+	429.240158	197.7
[M+H-H2O]+	373.274260	191.8
[M+HCOO]-	435.275201	204.2
[M+CH3COO]-	449.290851	222.3
[M+Na-2H]-	411.251666	197.5
[M]+	390.27645142	195.8
[M]-	390.27754858	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.284276

197.9

[M+Na]+

413.266218

201.5

[M-H]-

389.269724

200.4

[M+NH4]+

408.310823

221.6

[M+K]+

429.240158

197.7

[M+H-H2O]+

373.274260

191.8

[M+HCOO]-

435.275201

204.2

[M+CH3COO]-

449.290851

222.3

[M+Na-2H]-

411.251666

197.5

[M]+

390.27645142

195.8

[M]-

390.27754858

195.8

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

O1-methyl o3-(tetramethyl[?]yl) propanedioate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe