CID 71433885

Sunitinib metabolite m3

Structural Information

Molecular Formula
C18H19FN4O2
SMILES
CC1=C(NC(=C1C(=O)NCCN)C)C=C2C3=C(C=CC(=C3)F)NC2=O
InChI
InChI=1S/C18H19FN4O2/c1-9-15(22-10(2)16(9)18(25)21-6-5-20)8-13-12-7-11(19)3-4-14(12)23-17(13)24/h3-4,7-8,22H,5-6,20H2,1-2H3,(H,21,25)(H,23,24)
InChIKey
MUXSMSOGTBJZDC-UHFFFAOYSA-N
Compound name
N-(2-aminoethyl)-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

53
Patents

342.1492 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15648 181.3
[M+Na]+ 365.13842 189.4
[M-H]- 341.14192 183.3
[M+NH4]+ 360.18302 195.1
[M+K]+ 381.11236 182.1
[M+H-H2O]+ 325.14646 173.2
[M+HCOO]- 387.14740 199.0
[M+CH3COO]- 401.16305 213.6
[M+Na-2H]- 363.12387 177.7
[M]+ 342.14865 177.3
[M]- 342.14975 177.3
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

patents stripe