PubChemLite - Chembl4572551 (C37H59NO6)

Structural Information

Molecular Formula

SMILES

CO[C@@H](CC/C=C\CCCCC(=O)CCCCCCC(=O)CC/C=C\CCCCCCO)C(=O)NCCC1=CC=C(C=C1)O

InChI

InChI=1S/C37H59NO6/c1-44-36(37(43)38-30-29-32-25-27-35(42)28-26-32)24-18-10-6-5-9-15-21-34(41)23-17-12-11-16-22-33(40)20-14-8-4-2-3-7-13-19-31-39/h4,6,8,10,25-28,36,39,42H,2-3,5,7,9,11-24,29-31H2,1H3,(H,38,43)/b8-4-,10-6-/t36-/m0/s1

InChIKey

CQUVIJBVSNICJF-XWOFKJQKSA-N

Compound name

(2S,5Z,21Z)-28-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-methoxy-11,18-dioxooctacosa-5,21-dienamide

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]+	614.44155	243.0
[M+Na]+	636.42349	251.5
[M-H]-	612.42699	236.4
[M+NH4]+	631.46809	245.6
[M+K]+	652.39743	248.1
[M+H-H2O]+	596.43153	243.4
[M+HCOO]-	658.43247	246.7
[M+CH3COO]-	672.44812	264.4
[M+Na-2H]-	634.40894	229.0
[M]+	613.43372	238.8
[M]-	613.43482	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.44155

243.0

[M+Na]+

636.42349

251.5

[M-H]-

612.42699

236.4

[M+NH4]+

631.46809

245.6

[M+K]+

652.39743

248.1

[M+H-H2O]+

596.43153

243.4

[M+HCOO]-

658.43247

246.7

[M+CH3COO]-

672.44812

264.4

[M+Na-2H]-

634.40894

229.0

[M]+

613.43372

238.8

[M]-

613.43482

238.8

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

Chembl4572551

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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