CID 133131

Cairomycin a

Structural Information

Molecular Formula
C9H14N2O4
SMILES
CC(C)[C@H]1C(=O)N[C@H](C(=O)N1)CC(=O)O
InChI
InChI=1S/C9H14N2O4/c1-4(2)7-9(15)10-5(3-6(12)13)8(14)11-7/h4-5,7H,3H2,1-2H3,(H,10,15)(H,11,14)(H,12,13)/t5-,7-/m0/s1
InChIKey
XPFDXOQLCBSANS-FSPLSTOPSA-N
Compound name
2-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

214.09535 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.10263 147.6
[M+Na]+ 237.08457 153.6
[M-H]- 213.08807 144.1
[M+NH4]+ 232.12917 161.4
[M+K]+ 253.05851 150.8
[M+H-H2O]+ 197.09261 141.4
[M+HCOO]- 259.09355 160.0
[M+CH3COO]- 273.10920 181.7
[M+Na-2H]- 235.07002 146.9
[M]+ 214.09480 142.2
[M]- 214.09590 142.2
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