PubChemLite - Sq-29548 (C21H29N3O4)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2[C@H]([C@H]([C@@H]1O2)C/C=C\CCCC(=O)O)CNNC(=O)NC3=CC=CC=C3

InChI

InChI=1S/C21H29N3O4/c25-20(26)11-7-2-1-6-10-16-17(19-13-12-18(16)28-19)14-22-24-21(27)23-15-8-4-3-5-9-15/h1,3-6,8-9,16-19,22H,2,7,10-14H2,(H,25,26)(H2,23,24,27)/b6-1-/t16-,17+,18-,19+/m1/s1

InChIKey

RJNDVCNWVBWHLY-OQMICVBCSA-N

Compound name

(Z)-7-[(1R,2R,3R,4S)-3-[[2-(phenylcarbamoyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic 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]+	388.22310	192.5
[M+Na]+	410.20504	192.9
[M-H]-	386.20854	196.3
[M+NH4]+	405.24964	205.5
[M+K]+	426.17898	189.8
[M+H-H2O]+	370.21308	185.3
[M+HCOO]-	432.21402	211.1
[M+CH3COO]-	446.22967	224.1
[M+Na-2H]-	408.19049	192.0
[M]+	387.21527	191.6
[M]-	387.21637	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.22310

192.5

[M+Na]+

410.20504

192.9

[M-H]-

386.20854

196.3

[M+NH4]+

405.24964

205.5

[M+K]+

426.17898

189.8

[M+H-H2O]+

370.21308

185.3

[M+HCOO]-

432.21402

211.1

[M+CH3COO]-

446.22967

224.1

[M+Na-2H]-

408.19049

192.0

[M]+

387.21527

191.6

[M]-

387.21637

191.6

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

Sq-29548

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe