PubChemLite - Chembl5081417 (C27H36O4)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\CCCCCCCC1=CC(=O)C2=C(O1)C=C(C(=C2O)C)O

InChI

InChI=1S/C27H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-24(29)26-25(31-22)20-23(28)21(2)27(26)30/h4-5,7-8,10-11,19-20,28,30H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-

InChIKey

XXGZXJSYIQCEPC-YSTUJMKBSA-N

Compound name

2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienyl]-5,7-dihydroxy-6-methylchromen-4-one

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]+	425.26863	209.6
[M+Na]+	447.25057	215.3
[M-H]-	423.25407	210.8
[M+NH4]+	442.29517	218.9
[M+K]+	463.22451	207.8
[M+H-H2O]+	407.25861	201.3
[M+HCOO]-	469.25955	225.3
[M+CH3COO]-	483.27520	227.3
[M+Na-2H]-	445.23602	207.8
[M]+	424.26080	216.1
[M]-	424.26190	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.26863

209.6

[M+Na]+

447.25057

215.3

[M-H]-

423.25407

210.8

[M+NH4]+

442.29517

218.9

[M+K]+

463.22451

207.8

[M+H-H2O]+

407.25861

201.3

[M+HCOO]-

469.25955

225.3

[M+CH3COO]-

483.27520

227.3

[M+Na-2H]-

445.23602

207.8

[M]+

424.26080

216.1

[M]-

424.26190

216.1

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

Chembl5081417

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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