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]+ 406.11388 175.2
[M+Na]+ 428.09582 179.3
[M-H]- 404.09932 184.7
[M+NH4]+ 423.14042 174.8
[M+K]+ 444.06976 170.3
[M+H-H2O]+ 388.10386 152.6
[M+HCOO]- 450.10480 175.7
[M+CH3COO]- 464.12045 220.5
[M+Na-2H]- 426.08127 162.5
[M]+ 405.10605 164.4
[M]- 405.10715 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.