PubChemLite - 1579965-12-0 (C21H23N4O7PS2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)S(=O)(=O)C1=C(C=C2C(=C1)C(=NC=N2)NC3=CC4=C(C=C3)SC=N4)OCCOP(=O)(O)O

InChI

InChI=1S/C21H23N4O7PS2/c1-21(2,3)35(29,30)19-9-14-15(10-17(19)31-6-7-32-33(26,27)28)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-34-18/h4-5,8-12H,6-7H2,1-3H3,(H,22,23,25)(H2,26,27,28)

InChIKey

MJLYDVMFNHZMLV-UHFFFAOYSA-N

Compound name

2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl dihydrogen phosphate

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]+	539.08188	217.3
[M+Na]+	561.06382	223.3
[M-H]-	537.06732	218.3
[M+NH4]+	556.10842	221.4
[M+K]+	577.03776	219.7
[M+H-H2O]+	521.07186	208.0
[M+HCOO]-	583.07280	227.6
[M+CH3COO]-	597.08845	238.9
[M+Na-2H]-	559.04927	224.1
[M]+	538.07405	225.5
[M]-	538.07515	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.08188

217.3

[M+Na]+

561.06382

223.3

[M-H]-

537.06732

218.3

[M+NH4]+

556.10842

221.4

[M+K]+

577.03776

219.7

[M+H-H2O]+

521.07186

208.0

[M+HCOO]-

583.07280

227.6

[M+CH3COO]-

597.08845

238.9

[M+Na-2H]-

559.04927

224.1

[M]+

538.07405

225.5

[M]-

538.07515

225.5

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

1579965-12-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe