CID 52921762

Hydroxyphthioceranic acid (c48)

Structural Information

Molecular Formula
C48H96O3
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)O
InChI
InChI=1S/C48H96O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-47(49)45(10)35-43(8)33-41(6)31-39(4)29-37(2)28-38(3)30-40(5)32-42(7)34-44(9)36-46(11)48(50)51/h37-47,49H,12-36H2,1-11H3,(H,50,51)/t37-,38+,39-,40+,41-,42+,43-,44+,45-,46+,47?/m1/s1
InChIKey
SYTCNQBIONDYGJ-NWWXYQFJSA-N
Compound name
(2S,4S,6S,8S,10S,12R,14R,16R,18R,20R)-21-hydroxy-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

720.73596 Da
Monoisotopic Mass

20.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.74324 278.9
[M+Na]+ 743.72518 285.2
[M-H]- 719.72868 271.3
[M+NH4]+ 738.76978 290.8
[M+K]+ 759.69912 297.5
[M+H-H2O]+ 703.73322 281.6
[M+HCOO]- 765.73416 252.8
[M+CH3COO]- 779.74981 294.9
[M+Na-2H]- 741.71063 264.3
[M]+ 720.73541 279.0
[M]- 720.73651 279.0
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.