CID 25023881

(6e,11e)-heptadeca-6,11-diene-9,9-diylbis(phosphonic acid)

Structural Information

Molecular Formula
C17H34O6P2
SMILES
CCCCC/C=C/CC(P(=O)(O)O)(P(=O)(O)O)C/C=C/CCCCC
InChI
InChI=1S/C17H34O6P2/c1-3-5-7-9-11-13-15-17(24(18,19)20,25(21,22)23)16-14-12-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3,(H2,18,19,20)(H2,21,22,23)/b13-11+,14-12+
InChIKey
PFKBXXKNHWTTCS-PHEQNACWSA-N
Compound name
[(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-yl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

396.18307 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.19035 184.3
[M+Na]+ 419.17229 185.5
[M-H]- 395.17579 179.3
[M+NH4]+ 414.21689 181.8
[M+K]+ 435.14623 179.9
[M+H-H2O]+ 379.18033 162.9
[M+HCOO]- 441.18127 200.3
[M+CH3COO]- 455.19692 212.8
[M+Na-2H]- 417.15774 169.2
[M]+ 396.18252 180.3
[M]- 396.18362 180.3
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