PubChemLite - Nsc687150 (C33H46O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC=CC=C2C(=C1C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)OC)OC

InChI

InChI=1S/C33H46O2/c1-24(2)14-11-15-25(3)16-12-17-26(4)18-13-19-27(5)22-23-29-28(6)32(34-7)30-20-9-10-21-31(30)33(29)35-8/h9-10,14,16,18,20-22H,11-13,15,17,19,23H2,1-8H3/b25-16+,26-18+,27-22+

InChIKey

BXTXYPSBCALRCV-UYWSHKLTSA-N

Compound name

1,4-dimethoxy-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene

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]+	475.35708	227.8
[M+Na]+	497.33902	230.0
[M-H]-	473.34252	229.8
[M+NH4]+	492.38362	237.3
[M+K]+	513.31296	222.7
[M+H-H2O]+	457.34706	219.2
[M+HCOO]-	519.34800	241.1
[M+CH3COO]-	533.36365	246.4
[M+Na-2H]-	495.32447	218.9
[M]+	474.34925	233.6
[M]-	474.35035	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.35708

227.8

[M+Na]+

497.33902

230.0

[M-H]-

473.34252

229.8

[M+NH4]+

492.38362

237.3

[M+K]+

513.31296

222.7

[M+H-H2O]+

457.34706

219.2

[M+HCOO]-

519.34800

241.1

[M+CH3COO]-

533.36365

246.4

[M+Na-2H]-

495.32447

218.9

[M]+

474.34925

233.6

[M]-

474.35035

233.6

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

Nsc687150

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe