PubChemLite - 37067-30-4 (C18H21NO8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C

InChI

InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21)/t13-,15-,16-,17-,18-/m1/s1

InChIKey

QCTHLCFVVACBSA-JVNHZCFISA-N

Compound name

N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide

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]+	380.13398	186.2
[M+Na]+	402.11592	196.6
[M+NH4]+	397.16052	190.0
[M+K]+	418.08986	194.2
[M-H]-	378.11942	189.8
[M+Na-2H]-	400.10137	186.7
[M]+	379.12615	188.3
[M]-	379.12725	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.13398

186.2

[M+Na]+

402.11592

196.6

[M+NH4]+

397.16052

190.0

[M+K]+

418.08986

194.2

[M-H]-

378.11942

189.8

[M+Na-2H]-

400.10137

186.7

[M]+

379.12615

188.3

[M]-

379.12725

188.3

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

37067-30-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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