PubChemLite - Bongkrekic acid (C28H38O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H38O7/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)/b8-6+,11-9+,12-10-,18-15+,22-16-,23-17+,24-19+/t21-,25+/m0/s1

InChIKey

SHCXABJSXUACKU-WUTQZGRKSA-N

Compound name

(2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic 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]+	487.26903	214.9
[M+Na]+	509.25097	219.1
[M+NH4]+	504.29557	219.3
[M+K]+	525.22491	218.1
[M-H]-	485.25447	216.2
[M+Na-2H]-	507.23642	221.5
[M]+	486.26120	215.9
[M]-	486.26230	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.26903

214.9

[M+Na]+

509.25097

219.1

[M+NH4]+

504.29557

219.3

[M+K]+

525.22491

218.1

[M-H]-

485.25447

216.2

[M+Na-2H]-

507.23642

221.5

[M]+

486.26120

215.9

[M]-

486.26230

215.9

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

Bongkrekic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe