CID 445015

[(3,7,11-trimethyl-dodeca-2,6,10-trienyloxycarbamoyl)-methyl]-phosphonic acid

Structural Information

Molecular Formula
C17H30NO5P
SMILES
CC(=CCC/C(=C/CC/C(=C/CONC(=O)CP(=O)(O)O)/C)/C)C
InChI
InChI=1S/C17H30NO5P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-23-18-17(19)13-24(20,21)22/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)(H2,20,21,22)/b15-9+,16-11+
InChIKey
JAOBYUCYSAOLHS-XGGJEREUSA-N
Compound name
[2-oxo-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]amino]ethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

359.18616 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.19344 193.4
[M+Na]+ 382.17538 197.7
[M-H]- 358.17888 189.2
[M+NH4]+ 377.21998 192.7
[M+K]+ 398.14932 192.0
[M+H-H2O]+ 342.18342 185.2
[M+HCOO]- 404.18436 195.9
[M+CH3COO]- 418.20001 213.7
[M+Na-2H]- 380.16083 187.0
[M]+ 359.18561 184.3
[M]- 359.18671 184.3
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