CID 3052925

Leucine, n-(n-(3-amino-3,3-diphosphonopropyl)glycyl)-, dihydrate

Structural Information

Molecular Formula
C11H25N3O9P2
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)CNCCC(N)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C11H25N3O9P2/c1-7(2)5-8(10(16)17)14-9(15)6-13-4-3-11(12,24(18,19)20)25(21,22)23/h7-8,13H,3-6,12H2,1-2H3,(H,14,15)(H,16,17)(H2,18,19,20)(H2,21,22,23)/t8-/m0/s1
InChIKey
WXXCTLDXSNSGDO-QMMMGPOBSA-N
Compound name
(2S)-2-[[2-[(3-amino-3,3-diphosphonopropyl)amino]acetyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.1066 Da
Monoisotopic Mass

-8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.113876 175.2
[M+Na]+ 428.095818 179.3
[M-H]- 404.099324 184.7
[M+NH4]+ 423.140423 174.8
[M+K]+ 444.069758 170.3
[M+H-H2O]+ 388.103860 152.6
[M+HCOO]- 450.104801 175.7
[M+CH3COO]- 464.120451 220.5
[M+Na-2H]- 426.081266 162.5
[M]+ 405.10605142 164.4
[M]- 405.10714858 164.4
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.