CID 124141958

Schembl18323047

Structural Information

Molecular Formula
C63H119NO5
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C63H119NO5/c1-3-5-7-9-11-13-15-17-28-33-37-41-45-49-53-57-63(68)69-58-54-50-46-42-38-34-30-27-25-23-21-19-18-20-22-24-26-29-32-36-40-44-48-52-56-62(67)64-60(59-65)61(66)55-51-47-43-39-35-31-16-14-12-10-8-6-4-2/h11,13,17,28,51,55,60-61,65-66H,3-10,12,14-16,18-27,29-50,52-54,56-59H2,1-2H3,(H,64,67)/b13-11-,28-17-,55-51+/t60-,61+/m0/s1
InChIKey
KITIETUYIZTKGE-ZSXLHHABSA-N
Compound name
[27-[[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-27-oxoheptacosyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

969.9088 Da
Monoisotopic Mass

24.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 970.91608 336.6
[M+Na]+ 992.89802 339.0
[M-H]- 968.90152 318.2
[M+NH4]+ 987.94262 337.6
[M+K]+ 1008.8720 349.8
[M+H-H2O]+ 952.90606 332.7
[M+HCOO]- 1014.9070 325.0
[M+CH3COO]- 1028.9227 330.9
[M+Na-2H]- 990.88347 311.0
[M]+ 969.90825 333.8
[M]- 969.90935 333.8
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

patents stripe