PubChemLite - Chebi:169931 (C26H39NO2)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C=C(\C)/C=C(\C)/C[C@H](C)CC/C=C/C(=O)C1=C(NC(=C1)CC(C)C)O

InChI

InChI=1S/C26H39NO2/c1-8-19(4)14-21(6)16-22(7)15-20(5)11-9-10-12-25(28)24-17-23(13-18(2)3)27-26(24)29/h8,10,12,14,16-18,20,27,29H,9,11,13,15H2,1-7H3/b12-10+,19-8+,21-14+,22-16+/t20-/m1/s1

InChIKey

LPMIDEKWTWDEQA-LWPIYKJPSA-N

Compound name

(2E,6R,8E,10E,12E)-1-[2-hydroxy-5-(2-methylpropyl)-1H-pyrrol-3-yl]-6,8,10,12-tetramethyltetradeca-2,8,10,12-tetraen-1-one

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]+	398.30535	207.9
[M+Na]+	420.28729	209.2
[M-H]-	396.29079	205.7
[M+NH4]+	415.33189	218.3
[M+K]+	436.26123	202.8
[M+H-H2O]+	380.29533	200.9
[M+HCOO]-	442.29627	218.7
[M+CH3COO]-	456.31192	224.4
[M+Na-2H]-	418.27274	195.7
[M]+	397.29752	207.5
[M]-	397.29862	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.30535

207.9

[M+Na]+

420.28729

209.2

[M-H]-

396.29079

205.7

[M+NH4]+

415.33189

218.3

[M+K]+

436.26123

202.8

[M+H-H2O]+

380.29533

200.9

[M+HCOO]-

442.29627

218.7

[M+CH3COO]-

456.31192

224.4

[M+Na-2H]-

418.27274

195.7

[M]+

397.29752

207.5

[M]-

397.29862

207.5

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

Chebi:169931

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe