PubChemLite - Eras-801 (C22H23BrFN5O2)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C[C@H]2COC3=C(O2)C=C4C(=C3)N=CN=C4NC5=C(C(=CC=C5)Br)F

InChI

InChI=1S/C22H23BrFN5O2/c1-28-5-7-29(8-6-28)11-14-12-30-19-10-18-15(9-20(19)31-14)22(26-13-25-18)27-17-4-2-3-16(23)21(17)24/h2-4,9-10,13-14H,5-8,11-12H2,1H3,(H,25,26,27)/t14-/m0/s1

InChIKey

PHQOQKGDQRKQNK-AWEZNQCLSA-N

Compound name

(7S)-N-(3-bromo-2-fluorophenyl)-7-[(4-methylpiperazin-1-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

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]+	488.10921	214.9
[M+Na]+	510.09115	223.0
[M-H]-	486.09465	221.7
[M+NH4]+	505.13575	219.4
[M+K]+	526.06509	211.5
[M+H-H2O]+	470.09919	207.4
[M+HCOO]-	532.10013	220.7
[M+CH3COO]-	546.11578	221.9
[M+Na-2H]-	508.07660	217.6
[M]+	487.10138	229.1
[M]-	487.10248	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.10921

214.9

[M+Na]+

510.09115

223.0

[M-H]-

486.09465

221.7

[M+NH4]+

505.13575

219.4

[M+K]+

526.06509

211.5

[M+H-H2O]+

470.09919

207.4

[M+HCOO]-

532.10013

220.7

[M+CH3COO]-

546.11578

221.9

[M+Na-2H]-

508.07660

217.6

[M]+

487.10138

229.1

[M]-

487.10248

229.1

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

Eras-801

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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