PubChemLite - Ns00117796 (C27H29N3O10)

Structural Information

Molecular Formula

SMILES

COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C27H29N3O10/c1-3-15-5-4-6-16(11-15)30-25-17-12-19(37-8-7-36-2)20(13-18(17)28-14-29-25)38-9-10-39-27-23(33)21(31)22(32)24(40-27)26(34)35/h1,4-6,11-14,21-24,27,31-33H,7-10H2,2H3,(H,34,35)(H,28,29,30)/t21-,22-,23+,24-,27?/m0/s1

InChIKey

XIXVMGWVZKBHGH-JNKBPBDDSA-N

Compound name

(2S,3S,4S,5R)-6-[2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethoxy]-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]+	556.19258	224.9
[M+Na]+	578.17452	229.5
[M-H]-	554.17802	224.4
[M+NH4]+	573.21912	221.7
[M+K]+	594.14846	226.0
[M+H-H2O]+	538.18256	207.2
[M+HCOO]-	600.18350	228.3
[M+CH3COO]-	614.19915	250.3
[M+Na-2H]-	576.15997	222.1
[M]+	555.18475	222.6
[M]-	555.18585	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.19258

224.9

[M+Na]+

578.17452

229.5

[M-H]-

554.17802

224.4

[M+NH4]+

573.21912

221.7

[M+K]+

594.14846

226.0

[M+H-H2O]+

538.18256

207.2

[M+HCOO]-

600.18350

228.3

[M+CH3COO]-

614.19915

250.3

[M+Na-2H]-

576.15997

222.1

[M]+

555.18475

222.6

[M]-

555.18585

222.6

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

Ns00117796

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe