PubChemLite - Cavipetin e isomer 1 (C29H40O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H40O8/c1-21(11-7-13-23(3)17-18-36-29(35)25(5)19-27(32)33)9-6-10-22(2)12-8-14-24(4)20-37-28(34)16-15-26(30)31/h10-11,14-17,19H,6-9,12-13,18,20H2,1-5H3,(H,30,31)(H,32,33)/b16-15+,21-11+,22-10+,23-17+,24-14+,25-19+

InChIKey

XSSLCSITZPSKDA-QMZNXXBRSA-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]-3-methyl-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]+	517.27962	220.8
[M+Na]+	539.26156	231.5
[M-H]-	515.26506	225.8
[M+NH4]+	534.30616	235.0
[M+K]+	555.23550	229.8
[M+H-H2O]+	499.26960	224.7
[M+HCOO]-	561.27054	216.1
[M+CH3COO]-	575.28619	240.6
[M+Na-2H]-	537.24701	213.5
[M]+	516.27179	219.5
[M]-	516.27289	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.27962

220.8

[M+Na]+

539.26156

231.5

[M-H]-

515.26506

225.8

[M+NH4]+

534.30616

235.0

[M+K]+

555.23550

229.8

[M+H-H2O]+

499.26960

224.7

[M+HCOO]-

561.27054

216.1

[M+CH3COO]-

575.28619

240.6

[M+Na-2H]-

537.24701

213.5

[M]+

516.27179

219.5

[M]-

516.27289

219.5

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

Cavipetin e isomer 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe