CID 5748693

Macromomycin b

Structural Information

Molecular Formula
C12H11NO5
SMILES
COC1=CC(=C2C(=C1)OC(=C)C(=O)N2)C(=O)OC
InChI
InChI=1S/C12H11NO5/c1-6-11(14)13-10-8(12(15)17-3)4-7(16-2)5-9(10)18-6/h4-5H,1H2,2-3H3,(H,13,14)
InChIKey
HXKWEZFTHHFQMB-UHFFFAOYSA-N
Compound name
methyl 7-methoxy-2-methylidene-3-oxo-4H-1,4-benzoxazine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

535
Patents

249.06372 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.07100 150.7
[M+Na]+ 272.05294 159.9
[M-H]- 248.05644 153.7
[M+NH4]+ 267.09754 166.0
[M+K]+ 288.02688 158.5
[M+H-H2O]+ 232.06098 144.1
[M+HCOO]- 294.06192 168.1
[M+CH3COO]- 308.07757 191.9
[M+Na-2H]- 270.03839 155.3
[M]+ 249.06317 153.0
[M]- 249.06427 153.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.