PubChemLite - Cavipetin b (C28H38O8)

Structural Information

Molecular Formula

SMILES

C/C(=C\CC/C(=C/COC(=O)/C=C/C(=O)O)/C)/CC/C=C(\C)/CC/C=C(\C)/COC(=O)/C=C/C(=O)O

InChI

InChI=1S/C28H38O8/c1-21(10-6-12-23(3)18-19-35-27(33)16-14-25(29)30)8-5-9-22(2)11-7-13-24(4)20-36-28(34)17-15-26(31)32/h9-10,13-18H,5-8,11-12,19-20H2,1-4H3,(H,29,30)(H,31,32)/b16-14+,17-15+,21-10+,22-9+,23-18+,24-13+

InChIKey

AHOSPPOAEYRVLQ-WQNLBOQCSA-N

Compound name

(E)-4-[(2E,6E,10E,14E)-16-[(E)-3-carboxyprop-2-enoyl]oxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic 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]+	503.26396	217.9
[M+Na]+	525.24590	228.4
[M-H]-	501.24940	221.9
[M+NH4]+	520.29050	230.7
[M+K]+	541.21984	225.7
[M+H-H2O]+	485.25394	221.5
[M+HCOO]-	547.25488	216.1
[M+CH3COO]-	561.27053	236.9
[M+Na-2H]-	523.23135	210.4
[M]+	502.25613	216.5
[M]-	502.25723	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.26396

217.9

[M+Na]+

525.24590

228.4

[M-H]-

501.24940

221.9

[M+NH4]+

520.29050

230.7

[M+K]+

541.21984

225.7

[M+H-H2O]+

485.25394

221.5

[M+HCOO]-

547.25488

216.1

[M+CH3COO]-

561.27053

236.9

[M+Na-2H]-

523.23135

210.4

[M]+

502.25613

216.5

[M]-

502.25723

216.5

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

Cavipetin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe