PubChemLite - Schembl3253312 (C30H40N2O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CCCCNC(=O)C2=COC(=N2)[C@@H]3[C@H]4CC[C@@H]([C@@H]3CC5=CC=CC=C5CCC(=O)O)O4

InChI

InChI=1S/C30H40N2O5/c33-27(34)16-13-21-11-4-5-12-22(21)18-23-25-14-15-26(37-25)28(23)30-32-24(19-36-30)29(35)31-17-7-6-10-20-8-2-1-3-9-20/h4-5,11-12,19-20,23,25-26,28H,1-3,6-10,13-18H2,(H,31,35)(H,33,34)/t23-,25-,26+,28-/m0/s1

InChIKey

MWTFNTGEEFCRGV-ZEIIVYBKSA-N

Compound name

3-[2-[[(1S,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic 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]+	509.30101	223.5
[M+Na]+	531.28295	222.0
[M-H]-	507.28645	232.6
[M+NH4]+	526.32755	230.6
[M+K]+	547.25689	219.5
[M+H-H2O]+	491.29099	216.4
[M+HCOO]-	553.29193	233.9
[M+CH3COO]-	567.30758	242.6
[M+Na-2H]-	529.26840	214.6
[M]+	508.29318	222.8
[M]-	508.29428	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.30101

223.5

[M+Na]+

531.28295

222.0

[M-H]-

507.28645

232.6

[M+NH4]+

526.32755

230.6

[M+K]+

547.25689

219.5

[M+H-H2O]+

491.29099

216.4

[M+HCOO]-

553.29193

233.9

[M+CH3COO]-

567.30758

242.6

[M+Na-2H]-

529.26840

214.6

[M]+

508.29318

222.8

[M]-

508.29428

222.8

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

Schembl3253312

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe