CID 155802531

Soppiline a anion

Structural Information

Molecular Formula
C21H34O3
SMILES
C/C=C(\C)/CCCCCCC/C=C\C=C\C=C/C[C@H](CC(=O)O)O
InChI
InChI=1S/C21H34O3/c1-3-19(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-20(22)18-21(23)24/h3,5,7,9,11,13,15,20,22H,4,6,8,10,12,14,16-18H2,1-2H3,(H,23,24)/b7-5-,11-9+,15-13-,19-3+/t20-/m1/s1
InChIKey
FPUNLEAKMBDJNH-ZVJVAIEISA-N
Compound name
(3R,5Z,7E,9Z,18E)-3-hydroxy-18-methylicosa-5,7,9,18-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.2508 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.25808 191.1
[M+Na]+ 357.24002 192.3
[M-H]- 333.24352 186.2
[M+NH4]+ 352.28462 203.4
[M+K]+ 373.21396 186.2
[M+H-H2O]+ 317.24806 184.7
[M+HCOO]- 379.24900 205.7
[M+CH3COO]- 393.26465 208.4
[M+Na-2H]- 355.22547 185.6
[M]+ 334.25025 192.8
[M]- 334.25135 192.8
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.