CID 52921739

Phthioceranic acid (c48)

Structural Information

Molecular Formula
C48H96O2
SMILES
CCCCCCCCCCCCCCCCCC[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/C48H96O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-38(2)29-39(3)30-40(4)31-41(5)32-42(6)33-43(7)34-44(8)35-45(9)36-46(10)37-47(11)48(49)50/h38-47H,12-37H2,1-11H3,(H,49,50)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
InChIKey
WRBDMLRPQNZLIN-CIRMSXBNSA-N
Compound name
(2S,4S,6S,8S,10S,12S,14S,16S,18S,20S)-2,4,6,8,10,12,14,16,18,20-decamethyloctatriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.741 Da
Monoisotopic Mass

21.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.74828 279.4
[M+Na]+ 727.73022 286.9
[M-H]- 703.73372 270.3
[M+NH4]+ 722.77482 291.4
[M+K]+ 743.70416 298.5
[M+H-H2O]+ 687.73826 282.6
[M+HCOO]- 749.73920 257.4
[M+CH3COO]- 763.75485 295.1
[M+Na-2H]- 725.71567 265.1
[M]+ 704.74045 280.3
[M]- 704.74155 280.3
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.