PubChemLite - Incb3619 (C22H27N3O5)

Structural Information

Molecular Formula

SMILES

COC(=O)N1CC2(CC2)C[C@@H]([C@H]1C(=O)N3CCC(=CC3)C4=CC=CC=C4)C(=O)NO

InChI

InChI=1S/C22H27N3O5/c1-30-21(28)25-14-22(9-10-22)13-17(19(26)23-29)18(25)20(27)24-11-7-16(8-12-24)15-5-3-2-4-6-15/h2-7,17-18,29H,8-14H2,1H3,(H,23,26)/t17-,18-/m0/s1

InChIKey

CKZHFOKQZRZCPF-ROUUACIJSA-N

Compound name

methyl (6S,7S)-7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate

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]+	414.20235	199.8
[M+Na]+	436.18429	203.6
[M-H]-	412.18779	206.4
[M+NH4]+	431.22889	203.4
[M+K]+	452.15823	199.9
[M+H-H2O]+	396.19233	190.8
[M+HCOO]-	458.19327	211.4
[M+CH3COO]-	472.20892	223.8
[M+Na-2H]-	434.16974	198.4
[M]+	413.19452	197.2
[M]-	413.19562	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.20235

199.8

[M+Na]+

436.18429

203.6

[M-H]-

412.18779

206.4

[M+NH4]+

431.22889

203.4

[M+K]+

452.15823

199.9

[M+H-H2O]+

396.19233

190.8

[M+HCOO]-

458.19327

211.4

[M+CH3COO]-

472.20892

223.8

[M+Na-2H]-

434.16974

198.4

[M]+

413.19452

197.2

[M]-

413.19562

197.2

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

Incb3619

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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