CID 5277463

Chembl433833

Structural Information

Molecular Formula
C14H25NO6P2
SMILES
CCCCCCCC1=CC=C(C=C1)NC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C14H25NO6P2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)15-14(22(16,17)18)23(19,20)21/h8-11,14-15H,2-7H2,1H3,(H2,16,17,18)(H2,19,20,21)
InChIKey
IGHWTRWWSFAETJ-UHFFFAOYSA-N
Compound name
[(4-heptylanilino)-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

365.11572 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.12300 191.1
[M+Na]+ 388.10494 193.3
[M-H]- 364.10844 186.1
[M+NH4]+ 383.14954 201.0
[M+K]+ 404.07888 190.8
[M+H-H2O]+ 348.11298 180.2
[M+HCOO]- 410.11392 216.1
[M+CH3COO]- 424.12957 209.9
[M+Na-2H]- 386.09039 189.2
[M]+ 365.11517 192.4
[M]- 365.11627 192.4
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