PubChemLite - Fiscpropionate d (C29H47NO4)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)C[C@H](C)C[C@@H](C[C@@H](C)/C=C(\C)/C=C(\C)/C=C/C=C/C(=O)N1CCCC(C1=O)O)CO

InChI

InChI=1S/C29H47NO4/c1-7-21(2)15-24(5)18-26(20-31)19-25(6)17-23(4)16-22(3)11-8-9-13-28(33)30-14-10-12-27(32)29(30)34/h8-9,11,13,16-17,21,24-27,31-32H,7,10,12,14-15,18-20H2,1-6H3/b11-8+,13-9+,22-16+,23-17+/t21-,24-,25-,26-,27?/m0/s1

InChIKey

ILIRNOFAKGDUJL-DINPGYPASA-N

Compound name

3-hydroxy-1-[(2E,4E,6E,8E,10R,12S,14S,16S)-12-(hydroxymethyl)-6,8,10,14,16-pentamethyloctadeca-2,4,6,8-tetraenoyl]piperidin-2-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]+	474.35778	223.2
[M+Na]+	496.33972	220.6
[M-H]-	472.34322	219.2
[M+NH4]+	491.38432	221.4
[M+K]+	512.31366	215.4
[M+H-H2O]+	456.34776	215.9
[M+HCOO]-	518.34870	217.2
[M+CH3COO]-	532.36435	238.2
[M+Na-2H]-	494.32517	208.5
[M]+	473.34995	220.7
[M]-	473.35105	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.35778

223.2

[M+Na]+

496.33972

220.6

[M-H]-

472.34322

219.2

[M+NH4]+

491.38432

221.4

[M+K]+

512.31366

215.4

[M+H-H2O]+

456.34776

215.9

[M+HCOO]-

518.34870

217.2

[M+CH3COO]-

532.36435

238.2

[M+Na-2H]-

494.32517

208.5

[M]+

473.34995

220.7

[M]-

473.35105

220.7

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

Fiscpropionate d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe