CID 114586

Sarkomycin a

Structural Information

Molecular Formula
C7H8O3
SMILES
C=C1[C@H](CCC1=O)C(=O)O
InChI
InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m0/s1
InChIKey
ILFPCMXTASDZKM-YFKPBYRVSA-N
Compound name
(1S)-2-methylidene-3-oxocyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

1898
Patents

140.04735 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.05463 125.9
[M+Na]+ 163.03657 134.0
[M-H]- 139.04007 128.5
[M+NH4]+ 158.08117 148.7
[M+K]+ 179.01051 132.4
[M+H-H2O]+ 123.04461 121.9
[M+HCOO]- 185.04555 147.6
[M+CH3COO]- 199.06120 170.0
[M+Na-2H]- 161.02202 128.1
[M]+ 140.04680 123.4
[M]- 140.04790 123.4
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