PubChemLite - 730960-98-2 (C24H34O6)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC23CCC4C(C2CC1C(C3C(=O)O)C(=O)O)(CCCC4(C)C(=O)O)C

InChI

InChI=1S/C24H34O6/c1-12(2)14-11-24-9-6-15-22(3,7-5-8-23(15,4)21(29)30)16(24)10-13(14)17(19(25)26)18(24)20(27)28/h11-13,15-18H,5-10H2,1-4H3,(H,25,26)(H,27,28)(H,29,30)

InChIKey

PXYRCOIAFZBLBN-UHFFFAOYSA-N

Compound name

5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylic acid

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]+	419.24281	199.3
[M+Na]+	441.22475	199.9
[M-H]-	417.22825	192.9
[M+NH4]+	436.26935	217.7
[M+K]+	457.19869	196.9
[M+H-H2O]+	401.23279	193.6
[M+HCOO]-	463.23373	193.7
[M+CH3COO]-	477.24938	230.1
[M+Na-2H]-	439.21020	200.6
[M]+	418.23498	197.3
[M]-	418.23608	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.24281

199.3

[M+Na]+

441.22475

199.9

[M-H]-

417.22825

192.9

[M+NH4]+

436.26935

217.7

[M+K]+

457.19869

196.9

[M+H-H2O]+

401.23279

193.6

[M+HCOO]-

463.23373

193.7

[M+CH3COO]-

477.24938

230.1

[M+Na-2H]-

439.21020

200.6

[M]+

418.23498

197.3

[M]-

418.23608

197.3

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

730960-98-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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