CID 11154925

Brivanib alaninate

Structural Information

Molecular Formula
C22H24FN5O4
SMILES
CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NN4C3=C(C(=C4)OC[C@@H](C)OC(=O)[C@H](C)N)C
InChI
InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1
InChIKey
LTEJRLHKIYCEOX-OCCSQVGLSA-N
Compound name
[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

77
References

2888
Patents

441.18124 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.18852 204.4
[M+Na]+ 464.17046 213.9
[M-H]- 440.17396 207.3
[M+NH4]+ 459.21506 213.1
[M+K]+ 480.14440 209.1
[M+H-H2O]+ 424.17850 194.4
[M+HCOO]- 486.17944 220.2
[M+CH3COO]- 500.19509 232.8
[M+Na-2H]- 462.15591 202.0
[M]+ 441.18069 211.3
[M]- 441.18179 211.3
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

No patent data available for this compound.