CID 52921760

Hydroxyphthioceranic acid (c45)

Structural Information

Molecular Formula
C45H90O3
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(=O)O)O
InChI
InChI=1S/C45H90O3/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-44(46)42(9)33-40(7)31-38(5)29-36(3)27-35(2)28-37(4)30-39(6)32-41(8)34-43(10)45(47)48/h35-44,46H,11-34H2,1-10H3,(H,47,48)/t35-,36+,37-,38+,39-,40+,41-,42+,43-,44?/m0/s1
InChIKey
LKNZMIXYFQJEFL-FGNPDILZSA-N
Compound name
(2S,4S,6S,8S,10S,12R,14R,16R,18R)-19-hydroxy-2,4,6,8,10,12,14,16,18-nonamethylhexatriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.689 Da
Monoisotopic Mass

18.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.69628 271.6
[M+Na]+ 701.67822 278.0
[M-H]- 677.68172 263.6
[M+NH4]+ 696.72282 282.0
[M+K]+ 717.65216 288.4
[M+H-H2O]+ 661.68626 274.0
[M+HCOO]- 723.68720 248.8
[M+CH3COO]- 737.70285 286.8
[M+Na-2H]- 699.66367 257.2
[M]+ 678.68845 271.3
[M]- 678.68955 271.3
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.