CID 15338384

Chlorobactane

Structural Information

Molecular Formula
C40H74
SMILES
CC1=C(C(=C(C=C1)C)CCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C
InChI
InChI=1S/C40H74/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h28-29,31-36H,11-27,30H2,1-10H3
InChIKey
JAXMAVFLNAJLLV-UHFFFAOYSA-N
Compound name
2-(3,7,12,16,20,24-hexamethylpentacosyl)-1,3,4-trimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.57904 Da
Monoisotopic Mass

17.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.58632 261.1
[M+Na]+ 577.56826 256.8
[M-H]- 553.57176 260.0
[M+NH4]+ 572.61286 253.2
[M+K]+ 593.54220 250.4
[M+H-H2O]+ 537.57630 251.6
[M+HCOO]- 599.57724 247.1
[M+CH3COO]- 613.59289 270.5
[M+Na-2H]- 575.55371 243.6
[M]+ 554.57849 269.6
[M]- 554.57959 269.6
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.