CID 46862739

(2r)-2-[(2r)-2-[(e)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid

Structural Information

Molecular Formula
C25H36O6
SMILES
C[C@H](C(=O)O)OC(=O)[C@@H](C)OC(=O)CCCC#CC#C/C=C/CCCCCCC(C)C
InChI
InChI=1S/C25H36O6/c1-20(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-23(26)30-22(4)25(29)31-21(3)24(27)28/h5-6,20-22H,8,10,12,14-19H2,1-4H3,(H,27,28)/b6-5+/t21-,22-/m1/s1
InChIKey
UMQXRBQJUMJBKP-QDWIBDRMSA-N
Compound name
(2R)-2-[(2R)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.2512 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.25848 199.9
[M+Na]+ 455.24042 204.4
[M-H]- 431.24392 198.2
[M+NH4]+ 450.28502 261.4
[M+K]+ 471.21436 200.9
[M+H-H2O]+ 415.24846 185.2
[M+HCOO]- 477.24940 257.4
[M+CH3COO]- 491.26505 237.5
[M+Na-2H]- 453.22587 191.6
[M]+ 432.25065 195.8
[M]- 432.25175 195.8
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

No patent data available for this compound.