CID 15338385

Beta-isorenieratane

Structural Information

Molecular Formula
C40H72
SMILES
CC1CCCC(C1CCC(C)CCCC(C)CCCCC(C)CCCC(C)CCC2=C(C=CC(=C2C)C)C)(C)C
InChI
InChI=1S/C40H72/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/h25-26,30-33,36,39H,11-24,27-29H2,1-10H3
InChIKey
AMFUQTIHCWTHLE-UHFFFAOYSA-N
Compound name
1,2,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexyl)octadecyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.5634 Da
Monoisotopic Mass

17.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.57068 252.6
[M+Na]+ 575.55262 249.4
[M-H]- 551.55612 254.7
[M+NH4]+ 570.59722 259.8
[M+K]+ 591.52656 242.8
[M+H-H2O]+ 535.56066 243.5
[M+HCOO]- 597.56160 259.5
[M+CH3COO]- 611.57725 267.9
[M+Na-2H]- 573.53807 237.2
[M]+ 552.56285 256.1
[M]- 552.56395 256.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.