PubChemLite - Brivanib alaninate (C22H24FN5O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	442.18852	203.9
[M+Na]+	464.17046	214.7
[M+NH4]+	459.21506	207.0
[M+K]+	480.14440	214.6
[M-H]-	440.17396	203.2
[M+Na-2H]-	462.15591	206.0
[M]+	441.18069	204.8
[M]-	441.18179	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.18852

203.9

[M+Na]+

464.17046

214.7

[M+NH4]+

459.21506

207.0

[M+K]+

480.14440

214.6

[M-H]-

440.17396

203.2

[M+Na-2H]-

462.15591

206.0

[M]+

441.18069

204.8

[M]-

441.18179

204.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Brivanib alaninate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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