CID 6430385

13,17,21-trimethylnonatriacontane

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
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

patents stripe