CID 52921754

Hydroxyphthioceranic acid (c36)

Structural Information

Molecular Formula
C36H72O3
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(=O)O)O
InChI
InChI=1S/C36H72O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-35(37)33(6)27-31(4)25-29(2)24-30(3)26-32(5)28-34(7)36(38)39/h29-35,37H,8-28H2,1-7H3,(H,38,39)/t29-,30+,31-,32+,33-,34+,35?/m1/s1
InChIKey
NDRIDVVUONQZFK-NNKVMSPMSA-N
Compound name
(2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyltriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.54816 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.55544 247.4
[M+Na]+ 575.53738 253.7
[M-H]- 551.54088 238.2
[M+NH4]+ 570.58198 253.1
[M+K]+ 591.51132 258.9
[M+H-H2O]+ 535.54542 248.9
[M+HCOO]- 597.54636 234.8
[M+CH3COO]- 611.56201 260.9
[M+Na-2H]- 573.52283 234.1
[M]+ 552.54761 246.3
[M]- 552.54871 246.3
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.