CID 447188

Pd041546

Structural Information

Molecular Formula
C11H22N3O7P
SMILES
C[C@@H](NC(=O)CCCC[C@@H](C(=O)O)NC(=O)CN)P(=O)(O)O
InChI
InChI=1S/C11H22N3O7P/c1-7(22(19,20)21)13-9(15)5-3-2-4-8(11(17)18)14-10(16)6-12/h7-8H,2-6,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)(H2,19,20,21)/t7-,8-/m0/s1
InChIKey
DREJXTKPUGMERN-YUMQZZPRSA-N
Compound name
(2S)-2-[(2-aminoacetyl)amino]-7-oxo-7-[[(1S)-1-phosphonoethyl]amino]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.11954 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.12682 177.0
[M+Na]+ 362.10876 188.1
[M-H]- 338.11226 186.1
[M+NH4]+ 357.15336 180.0
[M+K]+ 378.08270 178.0
[M+H-H2O]+ 322.11680 168.1
[M+HCOO]- 384.11774 178.5
[M+CH3COO]- 398.13339 212.1
[M+Na-2H]- 360.09421 172.0
[M]+ 339.11899 168.0
[M]- 339.12009 168.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.