CID 5282972

148019-74-3

Structural Information

Molecular Formula
C17H30O3
SMILES
C#CCCC[C@H](CCCCCCCCCCC(=O)O)O
InChI
InChI=1S/C17H30O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h1,16,18H,3-15H2,(H,19,20)/t16-/m1/s1
InChIKey
HBFCVDJQUPEEIC-MRXNPFEDSA-N
Compound name
(12S)-12-hydroxyheptadec-16-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

282.21948 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.22676 169.4
[M+Na]+ 305.20870 174.0
[M-H]- 281.21220 165.1
[M+NH4]+ 300.25330 182.3
[M+K]+ 321.18264 170.0
[M+H-H2O]+ 265.21674 157.7
[M+HCOO]- 327.21768 180.9
[M+CH3COO]- 341.23333 206.1
[M+Na-2H]- 303.19415 167.5
[M]+ 282.21893 167.2
[M]- 282.22003 167.2
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