Chembl3526616 (C22H30N2O9)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)C1(CC1CNC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CC=CC=C3

InChI

InChI=1S/C22H30N2O9/c1-3-24(4-2)20(30)22(12-8-6-5-7-9-12)10-13(22)11-23-21(31)33-19-16(27)14(25)15(26)17(32-19)18(28)29/h5-9,13-17,19,25-27H,3-4,10-11H2,1-2H3,(H,23,31)(H,28,29)/t13?,14-,15-,16+,17-,19-,22?/m0/s1

InChIKey

CJQUAXXSVBPRHH-DWSCHDSASA-N

Compound name

(2S,3S,4S,5R,6S)-6-[[2-(diethylcarbamoyl)-2-phenylcyclopropyl]methylcarbamoyloxy]-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]+	467.202406	198.1
[M+Na]+	489.184348	201.1
[M-H]-	465.187854	204.3
[M+NH4]+	484.228953	199.7
[M+K]+	505.158288	200.9
[M+H-H2O]+	449.192390	192.1
[M+HCOO]-	511.193331	210.3
[M+CH3COO]-	525.208981	236.4
[M+Na-2H]-	487.169796	195.9
[M]+	466.19458142	202.5
[M]-	466.19567858	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.202406

198.1

[M+Na]+

489.184348

201.1

[M-H]-

465.187854

204.3

[M+NH4]+

484.228953

199.7

[M+K]+

505.158288

200.9

[M+H-H2O]+

449.192390

192.1

[M+HCOO]-

511.193331

210.3

[M+CH3COO]-

525.208981

236.4

[M+Na-2H]-

487.169796

195.9

[M]+

466.19458142

202.5

[M]-

466.19567858

202.5

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

Chembl3526616

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe