Ns00117851 (C25H25N3O9)

Structural Information

Molecular Formula

SMILES

COCCOC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC(=C3)C#C)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C25H25N3O9/c1-3-13-5-4-6-14(9-13)28-23-15-10-18(17(35-8-7-34-2)11-16(15)26-12-27-23)36-25-21(31)19(29)20(30)22(37-25)24(32)33/h1,4-6,9-12,19-22,25,29-31H,7-8H2,2H3,(H,32,33)(H,26,27,28)/t19-,20-,21+,22-,25?/m0/s1

InChIKey

ZJUVNHXXORUWLK-PZYOUWLLSA-N

Compound name

(2S,3S,4S,5R)-6-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	512.166376	217.6
[M+Na]+	534.148318	223.6
[M-H]-	510.151824	217.4
[M+NH4]+	529.192923	216.2
[M+K]+	550.122258	219.2
[M+H-H2O]+	494.156360	200.4
[M+HCOO]-	556.157301	221.5
[M+CH3COO]-	570.172951	243.2
[M+Na-2H]-	532.133766	215.1
[M]+	511.15855142	213.5
[M]-	511.15964858	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.166376

217.6

[M+Na]+

534.148318

223.6

[M-H]-

510.151824

217.4

[M+NH4]+

529.192923

216.2

[M+K]+

550.122258

219.2

[M+H-H2O]+

494.156360

200.4

[M+HCOO]-

556.157301

221.5

[M+CH3COO]-

570.172951

243.2

[M+Na-2H]-

532.133766

215.1

[M]+

511.15855142

213.5

[M]-

511.15964858

213.5

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

Ns00117851

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe