CID 131750997

2-nonylhenicosanal

Structural Information

Molecular Formula
C30H60O
SMILES
CCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)C=O
InChI
InChI=1S/C30H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-30(29-31)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3
InChIKey
GRJPJDFTUFOKDN-UHFFFAOYSA-N
Compound name
2-nonylhenicosanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.46442 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.47170 228.6
[M+Na]+ 459.45364 225.9
[M-H]- 435.45714 224.3
[M+NH4]+ 454.49824 228.4
[M+K]+ 475.42758 219.7
[M+H-H2O]+ 419.46168 219.7
[M+HCOO]- 481.46262 239.8
[M+CH3COO]- 495.47827 240.6
[M+Na-2H]- 457.43909 221.6
[M]+ 436.46387 239.1
[M]- 436.46497 239.1
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.