PubChemLite - 5-((3z,6z,9z,12z,15z,18z)-henicosa-3,6,9,12,15,18-hexaen-1-yl)resorcinol (C27H36O2)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC1=CC(=CC(=C1)O)O

InChI

InChI=1S/C27H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h3-4,6-7,9-10,12-13,15-16,18-19,22-24,28-29H,2,5,8,11,14,17,20-21H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

InChIKey

QWMMZXHJINOJSZ-KUBAVDMBSA-N

Compound name

5-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenyl]benzene-1,3-diol

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]+	393.27883	203.8
[M+Na]+	415.26077	206.7
[M-H]-	391.26427	202.2
[M+NH4]+	410.30537	214.3
[M+K]+	431.23471	196.0
[M+H-H2O]+	375.26881	196.0
[M+HCOO]-	437.26975	221.0
[M+CH3COO]-	451.28540	218.0
[M+Na-2H]-	413.24622	200.2
[M]+	392.27100	205.4
[M]-	392.27210	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.27883

203.8

[M+Na]+

415.26077

206.7

[M-H]-

391.26427

202.2

[M+NH4]+

410.30537

214.3

[M+K]+

431.23471

196.0

[M+H-H2O]+

375.26881

196.0

[M+HCOO]-

437.26975

221.0

[M+CH3COO]-

451.28540

218.0

[M+Na-2H]-

413.24622

200.2

[M]+

392.27100

205.4

[M]-

392.27210

205.4

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

5-((3z,6z,9z,12z,15z,18z)-henicosa-3,6,9,12,15,18-hexaen-1-yl)resorcinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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