CID 171118952

2-tetracosyl-3-hydroxy-38-carboxy-octatriacontanoic acid

Structural Information

Molecular Formula
C63H124O5
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)O)C(=O)O
InChI
InChI=1S/C63H124O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-27-30-33-36-39-42-45-48-51-54-57-60(63(67)68)61(64)58-55-52-49-46-43-40-37-34-31-28-25-23-21-19-17-15-14-16-18-20-22-24-26-29-32-35-38-41-44-47-50-53-56-59-62(65)66/h60-61,64H,2-59H2,1H3,(H,65,66)(H,67,68)
InChIKey
ILVZUGORBDJKHW-UHFFFAOYSA-N
Compound name
3-hydroxy-2-tetracosylnonatriacontanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

960.9449 Da
Monoisotopic Mass

29.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.95218 335.4
[M+Na]+ 983.93412 333.9
[M-H]- 959.93762 311.7
[M+NH4]+ 978.97872 334.2
[M+K]+ 999.90806 347.3
[M+H-H2O]+ 943.94216 331.2
[M+HCOO]- 1005.9431 321.4
[M+CH3COO]- 1019.9588 327.5
[M+Na-2H]- 981.91957 308.1
[M]+ 960.94435 334.4
[M]- 960.94545 334.4
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.