CID 162931205

2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,15,19,21,23-decaenyl)-1,3,3-trimethylcyclohexene

Structural Information

Molecular Formula
C40H58
SMILES
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)CCC=C(C)CCC=C(C)C=CC=C(C)C)C)C
InChI
InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-13,16,18-21,23-25,27,29-30H,14-15,17,22,26,28,31H2,1-10H3
InChIKey
YRMTZGJDOCHJPY-UHFFFAOYSA-N
Compound name
2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,15,19,21,23-decaenyl)-1,3,3-trimethylcyclohexene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

154
Patents

538.45386 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.461136 241.3
[M+Na]+ 561.443078 239.0
[M-H]- 537.446584 240.3
[M+NH4]+ 556.487683 242.4
[M+K]+ 577.417018 227.5
[M+H-H2O]+ 521.451120 234.7
[M+HCOO]- 583.452061 240.6
[M+CH3COO]- 597.467711 256.2
[M+Na-2H]- 559.428526 225.4
[M]+ 538.45331142 239.4
[M]- 538.45440858 239.4
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.