CID 108012

D-nopalinate(1-)

Structural Information

Molecular Formula
C11H20N4O6
SMILES
C(C[C@@H](C(=O)O)N[C@H](CCC(=O)O)C(=O)O)CN=C(N)N
InChI
InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/t6-,7+/m0/s1
InChIKey
LMKYZBGVKHTLTN-NKWVEPMBSA-N
Compound name
(2R)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

106
References

5817
Patents

304.13828 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.14556 169.4
[M+Na]+ 327.12750 168.3
[M+NH4]+ 322.17210 190.6
[M+K]+ 343.10144 170.8
[M-H]- 303.13100 163.6
[M+Na-2H]- 325.11295 164.5
[M]+ 304.13773 166.1
[M]- 304.13883 166.1
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