CID 14432021

Botryococcane

Structural Information

Molecular Formula
C30H62
SMILES
CCC(C)(CCCC(C)CCCC(C)C)CCC(C)CCCC(C)CCCC(C)C
InChI
InChI=1S/C30H62/c1-10-30(9,23-14-21-28(7)18-12-16-26(4)5)24-22-29(8)20-13-19-27(6)17-11-15-25(2)3/h25-29H,10-24H2,1-9H3
InChIKey
BMQOPLQIXUYINH-UHFFFAOYSA-N
Compound name
10-ethyl-2,6,10,13,17,21-hexamethyldocosane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

422.48514 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.492416 226.7
[M+Na]+ 445.474358 223.7
[M-H]- 421.477864 223.2
[M+NH4]+ 440.518963 229.0
[M+K]+ 461.448298 219.9
[M+H-H2O]+ 405.482400 219.5
[M+HCOO]- 467.483341 224.6
[M+CH3COO]- 481.498991 243.0
[M+Na-2H]- 443.459806 215.8
[M]+ 422.48459142 233.5
[M]- 422.48568858 233.5
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