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]+ 555.586316 261.1
[M+Na]+ 577.568258 256.8
[M-H]- 553.571764 260.0
[M+NH4]+ 572.612863 253.2
[M+K]+ 593.542198 250.4
[M+H-H2O]+ 537.576300 251.6
[M+HCOO]- 599.577241 247.1
[M+CH3COO]- 613.592891 270.5
[M+Na-2H]- 575.553706 243.6
[M]+ 554.57849142 269.6
[M]- 554.57958858 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.