CID 42608285

Monocyclic botryococcane

Structural Information

Molecular Formula
C34H68
SMILES
CCC(C)(CCC(C)CCC(C)C(C)CCC(C)C(C)C)CCC(C)C1CCC(C(C1)(C)C)C
InChI
InChI=1S/C34H68/c1-13-34(12,23-21-30(8)32-19-18-31(9)33(10,11)24-32)22-20-26(4)14-15-28(6)29(7)17-16-27(5)25(2)3/h25-32H,13-24H2,1-12H3
InChIKey
FQHXBUADMKQNAG-UHFFFAOYSA-N
Compound name
5-(5-ethyl-5,8,11,12,15,16-hexamethylheptadecan-2-yl)-1,1,2-trimethylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.5321 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.53938 231.4
[M+Na]+ 499.52132 227.3
[M-H]- 475.52482 230.6
[M+NH4]+ 494.56592 241.6
[M+K]+ 515.49526 224.1
[M+H-H2O]+ 459.52936 225.5
[M+HCOO]- 521.53030 235.8
[M+CH3COO]- 535.54595 253.7
[M+Na-2H]- 497.50677 217.8
[M]+ 476.53155 233.1
[M]- 476.53265 233.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.