CID 45380223

Dapdiamide a zwitterion

Structural Information

Molecular Formula
C12H20N4O5
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CNC(=O)/C=C/C(=O)N)N
InChI
InChI=1S/C12H20N4O5/c1-6(2)10(12(20)21)16-11(19)7(13)5-15-9(18)4-3-8(14)17/h3-4,6-7,10H,5,13H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)(H,20,21)/b4-3+/t7-,10-/m0/s1
InChIKey
JAGLEOBXISHNNM-BRUQVKLWSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3
Patents

300.14337 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.15065 171.8
[M+Na]+ 323.13259 172.3
[M-H]- 299.13609 168.9
[M+NH4]+ 318.17719 183.3
[M+K]+ 339.10653 173.1
[M+H-H2O]+ 283.14063 164.3
[M+HCOO]- 345.14157 190.0
[M+CH3COO]- 359.15722 213.4
[M+Na-2H]- 321.11804 165.5
[M]+ 300.14282 166.8
[M]- 300.14392 166.8
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