PubChemLite - 5-((s)-2,2-dimethyltetrahydro-2h-pyran-4-yl)-1-((1s,2s)-2-methyl-1-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)cyclopropyl)-1h-indole-2-carboxylic acid (C22H25N3O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@]1(C2=NOC(=O)N2)N3C4=C(C=C(C=C4)[C@H]5CCOC(C5)(C)C)C=C3C(=O)O

InChI

InChI=1S/C22H25N3O5/c1-12-10-22(12,19-23-20(28)30-24-19)25-16-5-4-13(8-15(16)9-17(25)18(26)27)14-6-7-29-21(2,3)11-14/h4-5,8-9,12,14H,6-7,10-11H2,1-3H3,(H,26,27)(H,23,24,28)/t12-,14-,22-/m0/s1

InChIKey

VWANSYGDVGYGTG-RGDDPNHNSA-N

Compound name

5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-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]+	412.18668	195.0
[M+Na]+	434.16862	206.2
[M-H]-	410.17212	205.2
[M+NH4]+	429.21322	201.5
[M+K]+	450.14256	203.0
[M+H-H2O]+	394.17666	188.8
[M+HCOO]-	456.17760	207.2
[M+CH3COO]-	470.19325	204.5
[M+Na-2H]-	432.15407	193.9
[M]+	411.17885	200.8
[M]-	411.17995	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.18668

195.0

[M+Na]+

434.16862

206.2

[M-H]-

410.17212

205.2

[M+NH4]+

429.21322

201.5

[M+K]+

450.14256

203.0

[M+H-H2O]+

394.17666

188.8

[M+HCOO]-

456.17760

207.2

[M+CH3COO]-

470.19325

204.5

[M+Na-2H]-

432.15407

193.9

[M]+

411.17885

200.8

[M]-

411.17995

200.8

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

5-((s)-2,2-dimethyltetrahydro-2h-pyran-4-yl)-1-((1s,2s)-2-methyl-1-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)cyclopropyl)-1h-indole-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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