CID 25116064

Henatinib

Structural Information

Molecular Formula
C25H29FN4O4
SMILES
CC1=C(NC2=C1C(=O)N(CCC2)C[C@@H](CN3CCOCC3)O)/C=C\4/C5=C(C=CC(=C5)F)NC4=O
InChI
InChI=1S/C25H29FN4O4/c1-15-22(12-19-18-11-16(26)4-5-20(18)28-24(19)32)27-21-3-2-6-30(25(33)23(15)21)14-17(31)13-29-7-9-34-10-8-29/h4-5,11-12,17,27,31H,2-3,6-10,13-14H2,1H3,(H,28,32)/b19-12-/t17-/m1/s1
InChIKey
MCTXSDCWFQAGFS-UEXNTNOUSA-N
Compound name
2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

112
Patents

468.2173 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.22458 214.9
[M+Na]+ 491.20652 218.9
[M-H]- 467.21002 218.0
[M+NH4]+ 486.25112 219.3
[M+K]+ 507.18046 215.0
[M+H-H2O]+ 451.21456 203.7
[M+HCOO]- 513.21550 218.0
[M+CH3COO]- 527.23115 218.9
[M+Na-2H]- 489.19197 206.0
[M]+ 468.21675 205.5
[M]- 468.21785 205.5
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.