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

607
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

literature stripe

Patent stripe

patents stripe