PubChemLite - Cavipetin a (C30H42O8)

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)/C

InChI

InChI=1S/C30H42O8/c1-21(12-8-14-23(3)16-17-37-29(35)25(5)18-27(31)32)10-7-11-22(2)13-9-15-24(4)20-38-30(36)26(6)19-28(33)34/h11-12,15-16,18-19H,7-10,13-14,17,20H2,1-6H3,(H,31,32)(H,33,34)/b21-12+,22-11+,23-16+,24-15+,25-18+,26-19+

InChIKey

GUDPQPGYABLCEA-OWQAWYIFSA-N

Compound name

(E)-4-[(2E,6E,10E,14E)-16-[(E)-3-carboxy-2-methylprop-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]+	531.29524	223.4
[M+Na]+	553.27718	234.4
[M-H]-	529.28068	229.5
[M+NH4]+	548.32178	239.2
[M+K]+	569.25112	233.8
[M+H-H2O]+	513.28522	227.9
[M+HCOO]-	575.28616	216.1
[M+CH3COO]-	589.30181	244.2
[M+Na-2H]-	551.26263	216.4
[M]+	530.28741	222.5
[M]-	530.28851	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.29524

223.4

[M+Na]+

553.27718

234.4

[M-H]-

529.28068

229.5

[M+NH4]+

548.32178

239.2

[M+K]+

569.25112

233.8

[M+H-H2O]+

513.28522

227.9

[M+HCOO]-

575.28616

216.1

[M+CH3COO]-

589.30181

244.2

[M+Na-2H]-

551.26263

216.4

[M]+

530.28741

222.5

[M]-

530.28851

222.5

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

Cavipetin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe