PubChemLite - 1,2-dihydrophytofluene (C40H64)

Structural Information

Molecular Formula

SMILES

CC(C)CCC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C

InChI

InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19,21-22,25,27-30,34H,13-14,16-18,20,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

InChIKey

ZCUUKNCNGWTGFD-OUOOUFEBSA-N

Compound name

(6E,10E,12E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26-nonaene

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]+	545.50808	239.9
[M+Na]+	567.49002	254.1
[M-H]-	543.49352	235.0
[M+NH4]+	562.53462	250.8
[M+K]+	583.46396	257.2
[M+H-H2O]+	527.49806	243.3
[M+HCOO]-	589.49900	236.2
[M+CH3COO]-	603.51465	260.3
[M+Na-2H]-	565.47547	231.9
[M]+	544.50025	239.7
[M]-	544.50135	239.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.50808

239.9

[M+Na]+

567.49002

254.1

[M-H]-

543.49352

235.0

[M+NH4]+

562.53462

250.8

[M+K]+

583.46396

257.2

[M+H-H2O]+

527.49806

243.3

[M+HCOO]-

589.49900

236.2

[M+CH3COO]-

603.51465

260.3

[M+Na-2H]-

565.47547

231.9

[M]+

544.50025

239.7

[M]-

544.50135

239.7

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

1,2-dihydrophytofluene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe