PubChemLite - Formyl-isopropyl-methyl-(pentoxymethyl)[?]carboxylic acid (C25H38O4)

Structural Information

Molecular Formula

SMILES

CCCCCOC[C@@]12CC3C(CCC3[C@@]4(C1(C(=CC2C4)C(C)C)C(=O)O)C=O)C

InChI

InChI=1S/C25H38O4/c1-5-6-7-10-29-15-24-13-19-17(4)8-9-20(19)23(14-26)12-18(24)11-21(16(2)3)25(23,24)22(27)28/h11,14,16-20H,5-10,12-13,15H2,1-4H3,(H,27,28)/t17?,18?,19?,20?,23-,24+,25?/m0/s1

InChIKey

DXPFPAOVLUSNDZ-PRTXOJNCSA-N

Compound name

(2R,9S)-9-formyl-5-methyl-2-(pentoxymethyl)-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic 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]+	403.28428	204.0
[M+Na]+	425.26622	209.1
[M-H]-	401.26972	206.4
[M+NH4]+	420.31082	228.6
[M+K]+	441.24016	203.3
[M+H-H2O]+	385.27426	201.3
[M+HCOO]-	447.27520	215.0
[M+CH3COO]-	461.29085	225.2
[M+Na-2H]-	423.25167	199.8
[M]+	402.27645	207.6
[M]-	402.27755	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.28428

204.0

[M+Na]+

425.26622

209.1

[M-H]-

401.26972

206.4

[M+NH4]+

420.31082

228.6

[M+K]+

441.24016

203.3

[M+H-H2O]+

385.27426

201.3

[M+HCOO]-

447.27520

215.0

[M+CH3COO]-

461.29085

225.2

[M+Na-2H]-

423.25167

199.8

[M]+

402.27645

207.6

[M]-

402.27755

207.6

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

Formyl-isopropyl-methyl-(pentoxymethyl)[?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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