PubChemLite - 77674-99-8 (C20H28N2O8)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H]([C@@H]1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)[C@H]([C@H]([C@H](CC(=O)O)N)O)O

InChI

InChI=1S/C20H28N2O8/c1-9(2)6-12(22-19(28)18(27)17(26)11(21)8-15(24)25)14-7-10-4-3-5-13(23)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,23,26-27H,6-8,21H2,1-2H3,(H,22,28)(H,24,25)/t11-,12-,14-,17-,18-/m0/s1

InChIKey

LOXFXXGTOVWWQV-YKRRISCLSA-N

Compound name

(3S,4S,5S)-3-amino-4,5-dihydroxy-6-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-6-oxohexanoic 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]+	425.19185	198.6
[M+Na]+	447.17379	197.6
[M-H]-	423.17729	196.3
[M+NH4]+	442.21839	203.5
[M+K]+	463.14773	198.9
[M+H-H2O]+	407.18183	191.5
[M+HCOO]-	469.18277	205.8
[M+CH3COO]-	483.19842	229.8
[M+Na-2H]-	445.15924	191.9
[M]+	424.18402	195.5
[M]-	424.18512	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.19185

198.6

[M+Na]+

447.17379

197.6

[M-H]-

423.17729

196.3

[M+NH4]+

442.21839

203.5

[M+K]+

463.14773

198.9

[M+H-H2O]+

407.18183

191.5

[M+HCOO]-

469.18277

205.8

[M+CH3COO]-

483.19842

229.8

[M+Na-2H]-

445.15924

191.9

[M]+

424.18402

195.5

[M]-

424.18512

195.5

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

77674-99-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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