PubChemLite - Beta-isorenieratene (C40H52)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=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

InChI

InChI=1S/C40H52/c1-30(18-13-20-32(3)23-27-38-35(6)26-25-34(5)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-36(7)22-15-29-40(39,9)10/h11-14,16-21,23-28H,15,22,29H2,1-10H3/b12-11+,18-13+,19-14+,27-23+,28-24+,30-16+,31-17+,32-20+,33-21+

InChIKey

NMMZEYGYFYIADS-FOHJNKRASA-N

Compound name

1,2,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)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]+	533.41418	245.0
[M+Na]+	555.39612	254.7
[M+NH4]+	550.44072	249.7
[M+K]+	571.37006	241.5
[M-H]-	531.39962	246.8
[M+Na-2H]-	553.38157	246.6
[M]+	532.40635	246.8
[M]-	532.40745	246.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.41418

245.0

[M+Na]+

555.39612

254.7

[M+NH4]+

550.44072

249.7

[M+K]+

571.37006

241.5

[M-H]-

531.39962

246.8

[M+Na-2H]-

553.38157

246.6

[M]+

532.40635

246.8

[M]-

532.40745

246.8

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

Beta-isorenieratene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe