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

6123
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

literature stripe

Patent stripe

patents stripe