CID 119404

Maculosin

Structural Information

Molecular Formula
C14H16N2O3
SMILES
C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CC=C(C=C3)O
InChI
InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m0/s1
InChIKey
LSGOTAXPWMCUCK-RYUDHWBXSA-N
Compound name
(3S,8aS)-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

23
References

168
Patents

260.1161 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.12338 159.6
[M+Na]+ 283.10532 166.6
[M-H]- 259.10882 161.6
[M+NH4]+ 278.14992 175.1
[M+K]+ 299.07926 161.4
[M+H-H2O]+ 243.11336 152.0
[M+HCOO]- 305.11430 174.1
[M+CH3COO]- 319.12995 190.8
[M+Na-2H]- 281.09077 160.3
[M]+ 260.11555 154.4
[M]- 260.11665 154.4
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