PubChemLite - Ei-2128-1 (C23H35NO6)

Structural Information

Molecular Formula

SMILES

CCCCCCC(C)CC(C)/C=C/C(=O)N[C@H]1CC2([C@@H]3[C@@H](O3)C(=O)[C@@H]4[C@H]2O4)O[C@H]1O

InChI

InChI=1S/C23H35NO6/c1-4-5-6-7-8-13(2)11-14(3)9-10-16(25)24-15-12-23(30-22(15)27)20-18(28-20)17(26)19-21(23)29-19/h9-10,13-15,18-22,27H,4-8,11-12H2,1-3H3,(H,24,25)/b10-9+/t13?,14?,15-,18-,19+,20-,21+,22+,23?/m0/s1

InChIKey

VUFZKMYXIBBYJI-XZFFCROKSA-N

Compound name

(E)-N-[(1R,2'R,3S,3'S,5R,7S)-2'-hydroxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodec-2-enamide

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]+	422.25371	199.9
[M+Na]+	444.23565	204.3
[M-H]-	420.23915	206.2
[M+NH4]+	439.28025	201.4
[M+K]+	460.20959	203.0
[M+H-H2O]+	404.24369	196.2
[M+HCOO]-	466.24463	205.6
[M+CH3COO]-	480.26028	234.9
[M+Na-2H]-	442.22110	197.8
[M]+	421.24588	209.0
[M]-	421.24698	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.25371

199.9

[M+Na]+

444.23565

204.3

[M-H]-

420.23915

206.2

[M+NH4]+

439.28025

201.4

[M+K]+

460.20959

203.0

[M+H-H2O]+

404.24369

196.2

[M+HCOO]-

466.24463

205.6

[M+CH3COO]-

480.26028

234.9

[M+Na-2H]-

442.22110

197.8

[M]+

421.24588

209.0

[M]-

421.24698

209.0

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

Ei-2128-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe