CID 1933963

(2s)-2-[(3ar,4r,7s,7as)-1,3-dioxooctahydro-2h-4,7-methanoisoindol-2-yl]propanoic acid

Structural Information

Molecular Formula
C12H15NO4
SMILES
C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChI
InChI=1S/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-9H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,8-,9+/m0/s1
InChIKey
REFMTLIXGKZVDF-VRGHQRLXSA-N
Compound name
(2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

237.10011 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.10739 155.6
[M+Na]+ 260.08933 163.1
[M-H]- 236.09283 157.3
[M+NH4]+ 255.13393 179.1
[M+K]+ 276.06327 160.9
[M+H-H2O]+ 220.09737 152.6
[M+HCOO]- 282.09831 171.3
[M+CH3COO]- 296.11396 191.5
[M+Na-2H]- 258.07478 152.6
[M]+ 237.09956 155.2
[M]- 237.10066 155.2
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