PubChemLite - (2e,3s)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1,3-dihydro-2,3'-biindol-2'(1'h)-one (C22H23N3O5S)

Structural Information

Molecular Formula

SMILES

C[C@@]1(C2=CC=CC=C2N=C1C3=C(NC4=C3C=C(C=C4)S(=O)(=O)N5CCC(CC5)O)O)O

InChI

InChI=1S/C22H23N3O5S/c1-22(28)16-4-2-3-5-18(16)23-20(22)19-15-12-14(6-7-17(15)24-21(19)27)31(29,30)25-10-8-13(26)9-11-25/h2-7,12-13,24,26-28H,8-11H2,1H3/t22-/m0/s1

InChIKey

CGPHAOKPHOVKMZ-QFIPXVFZSA-N

Compound name

(3S)-2-[2-hydroxy-5-(4-hydroxypiperidin-1-yl)sulfonyl-1H-indol-3-yl]-3-methylindol-3-ol

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]+	442.14311	202.5
[M+Na]+	464.12505	211.8
[M-H]-	440.12855	206.7
[M+NH4]+	459.16965	213.4
[M+K]+	480.09899	205.2
[M+H-H2O]+	424.13309	196.6
[M+HCOO]-	486.13403	208.9
[M+CH3COO]-	500.14968	210.2
[M+Na-2H]-	462.11050	203.0
[M]+	441.13528	203.9
[M]-	441.13638	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.14311

202.5

[M+Na]+

464.12505

211.8

[M-H]-

440.12855

206.7

[M+NH4]+

459.16965

213.4

[M+K]+

480.09899

205.2

[M+H-H2O]+

424.13309

196.6

[M+HCOO]-

486.13403

208.9

[M+CH3COO]-

500.14968

210.2

[M+Na-2H]-

462.11050

203.0

[M]+

441.13528

203.9

[M]-

441.13638

203.9

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

(2e,3s)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1,3-dihydro-2,3'-biindol-2'(1'h)-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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