PubChemLite - Fiscpropionate a (C24H38O5)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)C[C@H](C)C[C@H]1C[C@H]([C@@H](OC1)/C(=C/C(=C\C=C\CC(=O)O)/C(=O)O)/C)C

InChI

InChI=1S/C24H38O5/c1-6-16(2)11-17(3)12-20-13-18(4)23(29-15-20)19(5)14-21(24(27)28)9-7-8-10-22(25)26/h7-9,14,16-18,20,23H,6,10-13,15H2,1-5H3,(H,25,26)(H,27,28)/b8-7+,19-14+,21-9+/t16-,17-,18+,20-,23+/m0/s1

InChIKey

DGSITCBUNUVDBA-JXLYVUMWSA-N

Compound name

(2E,4E)-2-[(E)-2-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]prop-1-enyl]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]+	407.27918	204.7
[M+Na]+	429.26112	203.9
[M-H]-	405.26462	203.5
[M+NH4]+	424.30572	212.4
[M+K]+	445.23506	201.2
[M+H-H2O]+	389.26916	198.2
[M+HCOO]-	451.27010	212.2
[M+CH3COO]-	465.28575	224.8
[M+Na-2H]-	427.24657	194.2
[M]+	406.27135	203.3
[M]-	406.27245	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.27918

204.7

[M+Na]+

429.26112

203.9

[M-H]-

405.26462

203.5

[M+NH4]+

424.30572

212.4

[M+K]+

445.23506

201.2

[M+H-H2O]+

389.26916

198.2

[M+HCOO]-

451.27010

212.2

[M+CH3COO]-

465.28575

224.8

[M+Na-2H]-

427.24657

194.2

[M]+

406.27135

203.3

[M]-

406.27245

203.3

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

Fiscpropionate a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe