CID 21777852

(4e,10z,12z)-henicosa-4,10,12,20-tetraen-1,14-diyne-3,19-diol

Structural Information

Molecular Formula
C21H28O2
SMILES
C=CC(CCCC#C/C=C\C=C/CCCC/C=C/C(C#C)O)O
InChI
InChI=1S/C21H28O2/c1-3-20(22)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21(23)4-2/h1,4-7,9,16,18,20-23H,2,8,10,12,14-15,17,19H2/b6-5-,9-7-,18-16+
InChIKey
JIOJLMXUZYCHNN-JITREFGVSA-N
Compound name
(4E,10Z,12Z)-henicosa-4,10,12,20-tetraen-1,14-diyne-3,19-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.20892 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.21620 182.8
[M+Na]+ 335.19814 189.3
[M-H]- 311.20164 181.0
[M+NH4]+ 330.24274 191.8
[M+K]+ 351.17208 182.6
[M+H-H2O]+ 295.20618 169.0
[M+HCOO]- 357.20712 187.8
[M+CH3COO]- 371.22277 221.8
[M+Na-2H]- 333.18359 178.4
[M]+ 312.20837 174.8
[M]- 312.20947 174.8
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.