CID 5813717

Apaziquone

Structural Information

Molecular Formula
C15H16N2O4
SMILES
CN1C(=C(C2=C1C(=O)C=C(C2=O)N3CC3)CO)/C=C/CO
InChI
InChI=1S/C15H16N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h2-3,7,18-19H,4-6,8H2,1H3/b3-2+
InChIKey
MXPOCMVWFLDDLZ-NSCUHMNNSA-N
Compound name
5-(aziridin-1-yl)-3-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]-1-methylindole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

107
References

5784
Patents

288.111 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.11828 170.3
[M+Na]+ 311.10022 182.3
[M-H]- 287.10372 174.1
[M+NH4]+ 306.14482 180.9
[M+K]+ 327.07416 174.6
[M+H-H2O]+ 271.10826 163.9
[M+HCOO]- 333.10920 187.6
[M+CH3COO]- 347.12485 201.2
[M+Na-2H]- 309.08567 169.9
[M]+ 288.11045 174.8
[M]- 288.11155 174.8
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.