CID 6430387

13,17,25-trimethylnonatriacontane

Structural Information

Molecular Formula
C42H86
SMILES
CCCCCCCCCCCCCCC(C)CCCCCCCC(C)CCCC(C)CCCCCCCCCCCC
InChI
InChI=1S/C42H86/c1-6-8-10-12-14-16-18-19-21-23-25-29-34-40(3)35-31-27-24-28-32-37-42(5)39-33-38-41(4)36-30-26-22-20-17-15-13-11-9-7-2/h40-42H,6-39H2,1-5H3
InChIKey
NWIMSRORDSPQHY-UHFFFAOYSA-N
Compound name
13,17,25-trimethylnonatriacontane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.673 Da
Monoisotopic Mass

22.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.68028 272.1
[M+Na]+ 613.66222 278.0
[M-H]- 589.66572 251.2
[M+NH4]+ 608.70682 271.7
[M+K]+ 629.63616 283.2
[M+H-H2O]+ 573.67026 271.7
[M+HCOO]- 635.67120 271.3
[M+CH3COO]- 649.68685 274.7
[M+Na-2H]- 611.64767 254.7
[M]+ 590.67245 272.9
[M]- 590.67355 272.9
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

No patent data available for this compound.