CID 71694412

16-heptadecyne-1,2,4-triol, 2-acetate

Structural Information

Molecular Formula
C19H34O4
SMILES
CC(=O)OC(CC(CCCCCCCCCCCC#C)O)CO
InChI
InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)15-19(16-20)23-17(2)21/h1,18-20,22H,4-16H2,2H3
InChIKey
LQFANUWEWSJRJG-UHFFFAOYSA-N
Compound name
1,4-dihydroxyheptadec-16-yn-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

326.2457 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.25298 180.5
[M+Na]+ 349.23492 184.1
[M-H]- 325.23842 175.9
[M+NH4]+ 344.27952 191.8
[M+K]+ 365.20886 180.8
[M+H-H2O]+ 309.24296 168.4
[M+HCOO]- 371.24390 190.8
[M+CH3COO]- 385.25955 213.3
[M+Na-2H]- 347.22037 176.5
[M]+ 326.24515 179.7
[M]- 326.24625 179.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe