PubChemLite - Cavipetin c (C24H36O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H36O4/c1-19(9-6-10-20(2)12-8-14-22(4)17-25)11-7-13-21(3)15-16-28-24(27)23(5)18-26/h10-11,14-15,17-18,26H,6-9,12-13,16H2,1-5H3/b19-11+,20-10+,21-15+,22-14+,23-18+

InChIKey

JYQVRBSGMTVCKG-JIDRUIINSA-N

Compound name

[(2E,6E,10E,14E)-3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraenyl] (E)-3-hydroxy-2-methylprop-2-enoate

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]+	389.26863	202.6
[M+Na]+	411.25057	203.3
[M-H]-	387.25407	196.9
[M+NH4]+	406.29517	206.7
[M+K]+	427.22451	198.3
[M+H-H2O]+	371.25861	196.2
[M+HCOO]-	433.25955	202.4
[M+CH3COO]-	447.27520	221.3
[M+Na-2H]-	409.23602	192.9
[M]+	388.26080	198.4
[M]-	388.26190	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.26863

202.6

[M+Na]+

411.25057

203.3

[M-H]-

387.25407

196.9

[M+NH4]+

406.29517

206.7

[M+K]+

427.22451

198.3

[M+H-H2O]+

371.25861

196.2

[M+HCOO]-

433.25955

202.4

[M+CH3COO]-

447.27520

221.3

[M+Na-2H]-

409.23602

192.9

[M]+

388.26080

198.4

[M]-

388.26190

198.4

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

Cavipetin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe