PubChemLite - Fiscpropionate c (C26H40O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H40O6/c1-7-23(17-32-22(6)27)15-20(4)13-18(2)12-19(3)14-21(5)16-24(26(30)31)10-8-9-11-25(28)29/h8-11,14,16,18-20,23H,7,12-13,15,17H2,1-6H3,(H,28,29)(H,30,31)/b10-8+,11-9+,21-14+,24-16-/t18-,19-,20-,23+/m1/s1

InChIKey

ZYGNASYDERYKGT-RQUKOVBASA-N

Compound name

(2E,4E,6Z)-6-[(E,4R,6S,8R,10S)-10-(acetyloxymethyl)-2,4,6,8-tetramethyldodec-2-enylidene]hepta-2,4-dienedioic 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]+	449.28978	207.7
[M+Na]+	471.27172	218.1
[M-H]-	447.27522	210.2
[M+NH4]+	466.31632	219.5
[M+K]+	487.24566	217.0
[M+H-H2O]+	431.27976	211.7
[M+HCOO]-	493.28070	201.9
[M+CH3COO]-	507.29635	232.1
[M+Na-2H]-	469.25717	201.3
[M]+	448.28195	206.6
[M]-	448.28305	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.28978

207.7

[M+Na]+

471.27172

218.1

[M-H]-

447.27522

210.2

[M+NH4]+

466.31632

219.5

[M+K]+

487.24566

217.0

[M+H-H2O]+

431.27976

211.7

[M+HCOO]-

493.28070

201.9

[M+CH3COO]-

507.29635

232.1

[M+Na-2H]-

469.25717

201.3

[M]+

448.28195

206.6

[M]-

448.28305

206.6

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

Fiscpropionate c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe