CID 138454201

2-eicosyl-3-hydroxy-40-methoxy-41-methyl-nonapentacontanoic acid

Structural Information

Molecular Formula
C81H162O4
SMILES
CCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O
InChI
InChI=1S/C81H162O4/c1-5-7-9-11-13-15-17-19-21-23-42-46-50-54-58-62-66-70-74-78(81(83)84)79(82)75-71-67-63-59-55-51-47-43-40-38-36-34-32-30-28-26-24-25-27-29-31-33-35-37-39-41-44-48-52-56-60-64-68-72-76-80(85-4)77(3)73-69-65-61-57-53-49-45-22-20-18-16-14-12-10-8-6-2/h77-80,82H,5-76H2,1-4H3,(H,83,84)
InChIKey
OUDCKFTWDOPMIE-UHFFFAOYSA-N
Compound name
3-hydroxy-2-icosyl-40-methoxy-41-methylnonapentacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1199.2473 Da
Monoisotopic Mass

38.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1200.2546 382.2
[M+Na]+ 1222.2365 379.9
[M-H]- 1198.2400 353.3
[M+NH4]+ 1217.2811 384.6
[M+K]+ 1238.2105 401.2
[M+H-H2O]+ 1182.2446 378.7
[M+HCOO]- 1244.2455 361.5
[M+CH3COO]- 1258.2612 368.1
[M+Na-2H]- 1220.2220 351.2
[M]+ 1199.2468 385.9
[M]- 1199.2478 385.9
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.