CID 10777352

Petroraspailyne b1

Structural Information

Molecular Formula
C15H26O3
SMILES
CCCCCCCCC#C/C=C\OC[C@H](CO)O
InChI
InChI=1S/C15H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h11-12,15-17H,2-8,13-14H2,1H3/b12-11-/t15-/m0/s1
InChIKey
XZTOEFLTNWTMHZ-SSCKCOOKSA-N
Compound name
(2S)-3-[(Z)-dodec-1-en-3-ynoxy]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

254.1882 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.19548 161.3
[M+Na]+ 277.17742 167.1
[M-H]- 253.18092 157.4
[M+NH4]+ 272.22202 175.5
[M+K]+ 293.15136 163.2
[M+H-H2O]+ 237.18546 149.9
[M+HCOO]- 299.18640 174.4
[M+CH3COO]- 313.20205 198.3
[M+Na-2H]- 275.16287 161.5
[M]+ 254.18765 158.9
[M]- 254.18875 158.9
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

No patent data available for this compound.