PubChemLite - 1-(2-hydroxyphenylamino)-1-deoxy-beta-d-gentiobioside 1,2-carbamate (C19H25NO12)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)N2C3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)OC2=O)O

InChI

InChI=1S/C19H25NO12/c21-5-9-11(23)13(25)15(27)18(31-9)29-6-10-12(24)14(26)16-17(30-10)20(19(28)32-16)7-3-1-2-4-8(7)22/h1-4,9-18,21-27H,5-6H2

InChIKey

UQUJYJFBLXCVJV-UHFFFAOYSA-N

Compound name

6,7-dihydroxy-3-(2-hydroxyphenyl)-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one

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]+	460.14494	202.8
[M+Na]+	482.12688	206.1
[M-H]-	458.13038	205.3
[M+NH4]+	477.17148	203.8
[M+K]+	498.10082	207.4
[M+H-H2O]+	442.13492	195.9
[M+HCOO]-	504.13586	204.1
[M+CH3COO]-	518.15151	225.3
[M+Na-2H]-	480.11233	198.8
[M]+	459.13711	202.2
[M]-	459.13821	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.14494

202.8

[M+Na]+

482.12688

206.1

[M-H]-

458.13038

205.3

[M+NH4]+

477.17148

203.8

[M+K]+

498.10082

207.4

[M+H-H2O]+

442.13492

195.9

[M+HCOO]-

504.13586

204.1

[M+CH3COO]-

518.15151

225.3

[M+Na-2H]-

480.11233

198.8

[M]+

459.13711

202.2

[M]-

459.13821

202.2

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

1-(2-hydroxyphenylamino)-1-deoxy-beta-d-gentiobioside 1,2-carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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