CID 45379389

Dapdiamide c zwitterion

Structural Information

Molecular Formula
C13H22N4O5
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CNC(=O)/C=C/C(=O)N)N
InChI
InChI=1S/C13H22N4O5/c1-7(2)5-9(13(21)22)17-12(20)8(14)6-16-11(19)4-3-10(15)18/h3-4,7-9H,5-6,14H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/b4-3+/t8-,9-/m0/s1
InChIKey
MJPKMDAPFRGJGV-FBFNWGNUSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

314.15903 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.16631 176.2
[M+Na]+ 337.14825 176.3
[M-H]- 313.15175 173.1
[M+NH4]+ 332.19285 187.2
[M+K]+ 353.12219 176.9
[M+H-H2O]+ 297.15629 168.5
[M+HCOO]- 359.15723 194.1
[M+CH3COO]- 373.17288 216.3
[M+Na-2H]- 335.13370 169.5
[M]+ 314.15848 171.6
[M]- 314.15958 171.6
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.