PubChemLite - 2-{[(3ar,4s,6r,6as)-6-{[(tert-butoxy)carbonyl]amino}-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxol-4-yl]oxy}aceticacid (C15H25NO7)

Structural Information

Molecular Formula

SMILES

CC1(O[C@H]2[C@@H](C[C@@H]([C@H]2O1)OCC(=O)O)NC(=O)OC(C)(C)C)C

InChI

InChI=1S/C15H25NO7/c1-14(2,3)23-13(19)16-8-6-9(20-7-10(17)18)12-11(8)21-15(4,5)22-12/h8-9,11-12H,6-7H2,1-5H3,(H,16,19)(H,17,18)/t8-,9+,11+,12-/m1/s1

InChIKey

LDHDOAUEIAVUCH-LLHIFLOGSA-N

Compound name

2-[[(3aR,4S,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic 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]+	332.17040	174.3
[M+Na]+	354.15234	179.3
[M-H]-	330.15584	178.2
[M+NH4]+	349.19694	191.2
[M+K]+	370.12628	181.4
[M+H-H2O]+	314.16038	172.0
[M+HCOO]-	376.16132	189.4
[M+CH3COO]-	390.17697	207.7
[M+Na-2H]-	352.13779	176.6
[M]+	331.16257	179.3
[M]-	331.16367	179.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

332.17040

174.3

[M+Na]+

354.15234

179.3

[M-H]-

330.15584

178.2

[M+NH4]+

349.19694

191.2

[M+K]+

370.12628

181.4

[M+H-H2O]+

314.16038

172.0

[M+HCOO]-

376.16132

189.4

[M+CH3COO]-

390.17697

207.7

[M+Na-2H]-

352.13779

176.6

[M]+

331.16257

179.3

[M]-

331.16367

179.3

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

2-{[(3ar,4s,6r,6as)-6-{[(tert-butoxy)carbonyl]amino}-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxol-4-yl]oxy}aceticacid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe