PubChemLite - Renieracistene (C40H48)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C=C1)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C\C2=CC(=CC(=C2C)C)C)/C)/C)C)C

InChI

InChI=1S/C40H48/c1-29(17-13-19-31(3)21-24-39-26-23-34(6)36(8)38(39)10)15-11-12-16-30(2)18-14-20-32(4)22-25-40-28-33(5)27-35(7)37(40)9/h11-28H,1-10H3/b12-11+,17-13+,18-14+,24-21+,25-22-,29-15+,30-16+,31-19+,32-20+

InChIKey

YIQRIEBZKDZQLZ-WHJOMXHFSA-N

Compound name

1,2,3-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17Z)-3,7,12,16-tetramethyl-18-(2,3,5-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene

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]+	529.38288	235.9
[M+Na]+	551.36482	239.1
[M-H]-	527.36832	240.3
[M+NH4]+	546.40942	242.7
[M+K]+	567.33876	226.3
[M+H-H2O]+	511.37286	226.9
[M+HCOO]-	573.37380	249.3
[M+CH3COO]-	587.38945	256.8
[M+Na-2H]-	549.35027	222.2
[M]+	528.37505	237.2
[M]-	528.37615	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.38288

235.9

[M+Na]+

551.36482

239.1

[M-H]-

527.36832

240.3

[M+NH4]+

546.40942

242.7

[M+K]+

567.33876

226.3

[M+H-H2O]+

511.37286

226.9

[M+HCOO]-

573.37380

249.3

[M+CH3COO]-

587.38945

256.8

[M+Na-2H]-

549.35027

222.2

[M]+

528.37505

237.2

[M]-

528.37615

237.2

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

Renieracistene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe