CID 52921738

Phthioceranic acid (c46)

Structural Information

Molecular Formula
C46H92O2
SMILES
CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O
InChI
InChI=1S/C46H92O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-36(2)27-37(3)28-38(4)29-39(5)30-40(6)31-41(7)32-42(8)33-43(9)34-44(10)35-45(11)46(47)48/h36-45H,12-35H2,1-11H3,(H,47,48)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
InChIKey
VLERGSQOAWHHAQ-BQBSFLCNSA-N
Compound name
(2S,4S,6S,8S,10S,12S,14S,16S,18S,20S)-2,4,6,8,10,12,14,16,18,20-decamethylhexatriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.7097 Da
Monoisotopic Mass

20.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.71698 273.3
[M+Na]+ 699.69892 281.1
[M-H]- 675.70242 264.9
[M+NH4]+ 694.74352 285.3
[M+K]+ 715.67286 291.9
[M+H-H2O]+ 659.70696 276.7
[M+HCOO]- 721.70790 252.0
[M+CH3COO]- 735.72355 290.1
[M+Na-2H]- 697.68437 259.7
[M]+ 676.70915 274.1
[M]- 676.71025 274.1
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.