PubChemLite - (3r)-4-{[(3,4-dihydroxyphenyl)acetyl]oxy}-n-(2-formylindolizin-3-yl)-3-sulfino-d-valine (C22H22N2O9S)

Structural Information

Molecular Formula

SMILES

C[C@](COC(=O)CC1=CC(=C(C=C1)O)O)([C@H](C(=O)O)NC2=C(C=C3N2C=CC=C3)C=O)S(=O)O

InChI

InChI=1S/C22H22N2O9S/c1-22(34(31)32,12-33-18(28)9-13-5-6-16(26)17(27)8-13)19(21(29)30)23-20-14(11-25)10-15-4-2-3-7-24(15)20/h2-8,10-11,19,23,26-27H,9,12H2,1H3,(H,29,30)(H,31,32)/t19-,22-/m0/s1

InChIKey

DEOZLEGRVHDNKC-UGKGYDQZSA-N

Compound name

(2S,3R)-4-[2-(3,4-dihydroxyphenyl)acetyl]oxy-2-[(2-formylindolizin-3-yl)amino]-3-methyl-3-sulfinobutanoic 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]+	491.11188	208.1
[M+Na]+	513.09382	211.2
[M-H]-	489.09732	209.3
[M+NH4]+	508.13842	213.1
[M+K]+	529.06776	209.0
[M+H-H2O]+	473.10186	201.1
[M+HCOO]-	535.10280	216.8
[M+CH3COO]-	549.11845	230.9
[M+Na-2H]-	511.07927	207.4
[M]+	490.10405	214.3
[M]-	490.10515	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.11188

208.1

[M+Na]+

513.09382

211.2

[M-H]-

489.09732

209.3

[M+NH4]+

508.13842

213.1

[M+K]+

529.06776

209.0

[M+H-H2O]+

473.10186

201.1

[M+HCOO]-

535.10280

216.8

[M+CH3COO]-

549.11845

230.9

[M+Na-2H]-

511.07927

207.4

[M]+

490.10405

214.3

[M]-

490.10515

214.3

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

(3r)-4-{[(3,4-dihydroxyphenyl)acetyl]oxy}-n-(2-formylindolizin-3-yl)-3-sulfino-d-valine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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