PubChemLite - Chembl288793 (C25H30N2O4S)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC=CC=C1)NC(=O)N2C(CC2=O)SCC3=CC=C(C=C3)CC(=O)OC(C)(C)C

InChI

InChI=1S/C25H30N2O4S/c1-17(20-8-6-5-7-9-20)26-24(30)27-21(28)15-22(27)32-16-19-12-10-18(11-13-19)14-23(29)31-25(2,3)4/h5-13,17,22H,14-16H2,1-4H3,(H,26,30)/t17-,22?/m1/s1

InChIKey

AOYCZXQJMYSZSX-PLEWWHCXSA-N

Compound name

tert-butyl 2-[4-[[4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidin-2-yl]sulfanylmethyl]phenyl]acetate

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]+	455.19991	212.6
[M+Na]+	477.18185	212.8
[M-H]-	453.18535	218.7
[M+NH4]+	472.22645	212.8
[M+K]+	493.15579	212.4
[M+H-H2O]+	437.18989	195.8
[M+HCOO]-	499.19083	222.2
[M+CH3COO]-	513.20648	235.5
[M+Na-2H]-	475.16730	208.0
[M]+	454.19208	224.3
[M]-	454.19318	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.19991

212.6

[M+Na]+

477.18185

212.8

[M-H]-

453.18535

218.7

[M+NH4]+

472.22645

212.8

[M+K]+

493.15579

212.4

[M+H-H2O]+

437.18989

195.8

[M+HCOO]-

499.19083

222.2

[M+CH3COO]-

513.20648

235.5

[M+Na-2H]-

475.16730

208.0

[M]+

454.19208

224.3

[M]-

454.19318

224.3

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

Chembl288793

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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