PubChemLite - 4-methyl-4-[tetramethyl(oxo)[?]yl]pentanal (C28H44O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@]34C[C@@]35CCC(=O)C(C5CCC4[C@@]1(CC[C@@H]2C(C)(C)CCC=O)C)(C)C

InChI

InChI=1S/C28H44O2/c1-23(2,12-7-17-29)19-10-13-25(5)21-9-8-20-24(3,4)22(30)11-14-27(20)18-28(21,27)16-15-26(19,25)6/h17,19-21H,7-16,18H2,1-6H3/t19-,20?,21?,25+,26-,27-,28+/m1/s1

InChIKey

ITWZHSTZWMPGGQ-PALCCNQBSA-N

Compound name

4-methyl-4-[(1S,3R,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanal

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]+	413.34142	204.4
[M+Na]+	435.32336	210.5
[M-H]-	411.32686	210.0
[M+NH4]+	430.36796	224.0
[M+K]+	451.29730	207.0
[M+H-H2O]+	395.33140	199.2
[M+HCOO]-	457.33234	207.6
[M+CH3COO]-	471.34799	230.6
[M+Na-2H]-	433.30881	205.2
[M]+	412.33359	204.8
[M]-	412.33469	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.34142

204.4

[M+Na]+

435.32336

210.5

[M-H]-

411.32686

210.0

[M+NH4]+

430.36796

224.0

[M+K]+

451.29730

207.0

[M+H-H2O]+

395.33140

199.2

[M+HCOO]-

457.33234

207.6

[M+CH3COO]-

471.34799

230.6

[M+Na-2H]-

433.30881

205.2

[M]+

412.33359

204.8

[M]-

412.33469

204.8

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

4-methyl-4-[tetramethyl(oxo)[?]yl]pentanal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe