PubChemLite - Gst-hg131 (C23H29NO7)

Structural Information

Molecular Formula

SMILES

CC(C)(C)[C@@H]1COC2=CC(=C(C=C2C3=CC(=O)C(=CN13)C(=O)O)OC)OCCCOC

InChI

InChI=1S/C23H29NO7/c1-23(2,3)21-13-31-18-11-20(30-8-6-7-28-4)19(29-5)9-14(18)16-10-17(25)15(22(26)27)12-24(16)21/h9-12,21H,6-8,13H2,1-5H3,(H,26,27)/t21-/m0/s1

InChIKey

PQMAMDUBYCMNAT-NRFANRHFSA-N

Compound name

(7R)-7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-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]+	432.20168	199.6
[M+Na]+	454.18362	205.9
[M-H]-	430.18712	204.5
[M+NH4]+	449.22822	208.2
[M+K]+	470.15756	210.1
[M+H-H2O]+	414.19166	192.7
[M+HCOO]-	476.19260	212.5
[M+CH3COO]-	490.20825	229.5
[M+Na-2H]-	452.16907	202.3
[M]+	431.19385	206.1
[M]-	431.19495	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.20168

199.6

[M+Na]+

454.18362

205.9

[M-H]-

430.18712

204.5

[M+NH4]+

449.22822

208.2

[M+K]+

470.15756

210.1

[M+H-H2O]+

414.19166

192.7

[M+HCOO]-

476.19260

212.5

[M+CH3COO]-

490.20825

229.5

[M+Na-2H]-

452.16907

202.3

[M]+

431.19385

206.1

[M]-

431.19495

206.1

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

Gst-hg131

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe