PubChemLite - Isorenieratene (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/C2=C(C=CC(=C2C)C)C)\C)\C)/C)/C)C

InChI

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

InChIKey

ZCIHMQAPACOQHT-YSEOPJLNSA-N

Compound name

1,2,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,6-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	244.2
[M+Na]+	551.36482	256.1
[M+NH4]+	546.40942	247.6
[M+K]+	567.33876	244.1
[M-H]-	527.36832	246.6
[M+Na-2H]-	549.35027	245.7
[M]+	528.37505	246.4
[M]-	528.37615	246.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.38288

244.2

[M+Na]+

551.36482

256.1

[M+NH4]+

546.40942

247.6

[M+K]+

567.33876

244.1

[M-H]-

527.36832

246.6

[M+Na-2H]-

549.35027

245.7

[M]+

528.37505

246.4

[M]-

528.37615

246.4

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

Isorenieratene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe