CID 21118878

L-aspartic acid, n,n-bis(phosphonomethyl)-

Structural Information

Molecular Formula
C6H13NO10P2
SMILES
C([C@@H](C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O)C(=O)O
InChI
InChI=1S/C6H13NO10P2/c8-5(9)1-4(6(10)11)7(2-18(12,13)14)3-19(15,16)17/h4H,1-3H2,(H,8,9)(H,10,11)(H2,12,13,14)(H2,15,16,17)/t4-/m0/s1
InChIKey
HHYWZGRWGMVMPK-BYPYZUCNSA-N
Compound name
(2S)-2-[bis(phosphonomethyl)amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

321.00146 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.00874 166.5
[M+Na]+ 343.99068 169.4
[M-H]- 319.99418 172.5
[M+NH4]+ 339.03528 168.4
[M+K]+ 359.96462 159.0
[M+H-H2O]+ 303.99872 148.5
[M+HCOO]- 365.99966 172.5
[M+CH3COO]- 380.01531 197.2
[M+Na-2H]- 341.97613 155.0
[M]+ 321.00091 159.8
[M]- 321.00201 159.8
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