CID 3699

Incadronic acid

Structural Information

Molecular Formula
C8H19NO6P2
SMILES
C1CCCC(CC1)NC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C8H19NO6P2/c10-16(11,12)8(17(13,14)15)9-7-5-3-1-2-4-6-7/h7-9H,1-6H2,(H2,10,11,12)(H2,13,14,15)
InChIKey
LWRDQHOZTAOILO-UHFFFAOYSA-N
Compound name
[(cycloheptylamino)-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

109
References

6546
Patents

287.06876 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.07604 160.8
[M+Na]+ 310.05798 160.1
[M-H]- 286.06148 156.9
[M+NH4]+ 305.10258 172.4
[M+K]+ 326.03192 165.0
[M+H-H2O]+ 270.06602 151.6
[M+HCOO]- 332.06696 182.7
[M+CH3COO]- 346.08261 192.9
[M+Na-2H]- 308.04343 160.2
[M]+ 287.06821 152.8
[M]- 287.06931 152.8
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