CID 545609

13,17,21-trimethylpentatriacontane

Structural Information

Molecular Formula
C38H78
SMILES
CCCCCCCCCCCCCCC(C)CCCC(C)CCCC(C)CCCCCCCCCCCC
InChI
InChI=1S/C38H78/c1-6-8-10-12-14-16-18-19-21-23-25-27-31-37(4)33-29-35-38(5)34-28-32-36(3)30-26-24-22-20-17-15-13-11-9-7-2/h36-38H,6-35H2,1-5H3
InChIKey
WWWYYEDTJKBCOF-UHFFFAOYSA-N
Compound name
13,17,21-trimethylpentatriacontane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

534.61035 Da
Monoisotopic Mass

19.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.61763 258.6
[M+Na]+ 557.59957 265.1
[M-H]- 533.60307 239.2
[M+NH4]+ 552.64417 258.3
[M+K]+ 573.57351 268.8
[M+H-H2O]+ 517.60761 258.6
[M+HCOO]- 579.60855 259.3
[M+CH3COO]- 593.62420 263.7
[M+Na-2H]- 555.58502 242.9
[M]+ 534.60980 259.7
[M]- 534.61090 259.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe