CID 52921753

Hydroxyphthioceranic acid (c34)

Structural Information

Molecular Formula
C34H68O3
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(=O)O)O
InChI
InChI=1S/C34H68O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(35)31(6)25-29(4)23-27(2)22-28(3)24-30(5)26-32(7)34(36)37/h27-33,35H,8-26H2,1-7H3,(H,36,37)/t27-,28+,29-,30+,31-,32+,33?/m1/s1
InChIKey
BPXYHUGHFGVBEX-KJIGDZGKSA-N
Compound name
(2S,4S,6S,8R,10R,12R)-13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.51685 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.52413 240.6
[M+Na]+ 547.50607 247.3
[M-H]- 523.50957 232.2
[M+NH4]+ 542.55067 246.4
[M+K]+ 563.48001 251.7
[M+H-H2O]+ 507.51411 242.4
[M+HCOO]- 569.51505 228.9
[M+CH3COO]- 583.53070 255.4
[M+Na-2H]- 545.49152 228.2
[M]+ 524.51630 239.7
[M]- 524.51740 239.7
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.