PubChemLite - 4-methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol (C27H40O3)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)O)O)OC)/C)/C)/C)C

InChI

InChI=1S/C27H40O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-24-18-25(28)19-26(29)27(24)30-6/h10,12,14,16,18-19,28-29H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+

InChIKey

IYYFMQHGUZBMKD-MLAGYPMBSA-N

Compound name

4-methoxy-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]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]+	413.30504	210.0
[M+Na]+	435.28698	217.7
[M+NH4]+	430.33158	213.2
[M+K]+	451.26092	211.1
[M-H]-	411.29048	208.4
[M+Na-2H]-	433.27243	209.0
[M]+	412.29721	210.2
[M]-	412.29831	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.30504

210.0

[M+Na]+

435.28698

217.7

[M+NH4]+

430.33158

213.2

[M+K]+

451.26092

211.1

[M-H]-

411.29048

208.4

[M+Na-2H]-

433.27243

209.0

[M]+

412.29721

210.2

[M]-

412.29831

210.2

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

4-methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe