PubChemLite - 15-isolg hydroxylactam-ethanolamine (C22H35NO6)

Structural Information

Molecular Formula

SMILES

CCCCCC(/C=C/C1=C(C(N(C1=O)CCO)(C)O)C/C=C\CCCC(=O)O)O

InChI

InChI=1S/C22H35NO6/c1-3-4-7-10-17(25)13-14-18-19(11-8-5-6-9-12-20(26)27)22(2,29)23(15-16-24)21(18)28/h5,8,13-14,17,24-25,29H,3-4,6-7,9-12,15-16H2,1-2H3,(H,26,27)/b8-5-,14-13+

InChIKey

HDLBUPJKNAITHX-FCBYNYORSA-N

Compound name

(Z)-7-[2-hydroxy-1-(2-hydroxyethyl)-4-[(E)-3-hydroxyoct-1-enyl]-2-methyl-5-oxopyrrol-3-yl]hept-5-enoic 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]+	410.25371	200.1
[M+Na]+	432.23565	203.6
[M-H]-	408.23915	195.7
[M+NH4]+	427.28025	210.8
[M+K]+	448.20959	198.1
[M+H-H2O]+	392.24369	194.7
[M+HCOO]-	454.24463	212.2
[M+CH3COO]-	468.26028	217.6
[M+Na-2H]-	430.22110	193.8
[M]+	409.24588	203.3
[M]-	409.24698	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.25371

200.1

[M+Na]+

432.23565

203.6

[M-H]-

408.23915

195.7

[M+NH4]+

427.28025

210.8

[M+K]+

448.20959

198.1

[M+H-H2O]+

392.24369

194.7

[M+HCOO]-

454.24463

212.2

[M+CH3COO]-

468.26028

217.6

[M+Na-2H]-

430.22110

193.8

[M]+

409.24588

203.3

[M]-

409.24698

203.3

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

15-isolg hydroxylactam-ethanolamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe