PubChemLite - .beta.-d-mannopyranoside, methyl 6-(acetylamino)-6-deoxy-4-o-(4-methylphenyl)-3-o-(phenylmethyl)- (C23H29NO6)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2OCC3=CC=CC=C3)O)OC)CNC(=O)C

InChI

InChI=1S/C23H29NO6/c1-15-9-11-18(12-10-15)29-21-19(13-24-16(2)25)30-23(27-3)20(26)22(21)28-14-17-7-5-4-6-8-17/h4-12,19-23,26H,13-14H2,1-3H3,(H,24,25)/t19-,20+,21-,22-,23-/m1/s1

InChIKey

ZYIJXWSPOSVGCX-PFDCGNQRSA-N

Compound name

N-[[(2R,3R,4R,5S,6R)-5-hydroxy-6-methoxy-3-(4-methylphenoxy)-4-phenylmethoxyoxan-2-yl]methyl]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]+	416.20678	200.7
[M+Na]+	438.18872	204.1
[M-H]-	414.19222	208.9
[M+NH4]+	433.23332	208.2
[M+K]+	454.16266	202.6
[M+H-H2O]+	398.19676	190.4
[M+HCOO]-	460.19770	217.8
[M+CH3COO]-	474.21335	227.1
[M+Na-2H]-	436.17417	199.8
[M]+	415.19895	203.2
[M]-	415.20005	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.20678

200.7

[M+Na]+

438.18872

204.1

[M-H]-

414.19222

208.9

[M+NH4]+

433.23332

208.2

[M+K]+

454.16266

202.6

[M+H-H2O]+

398.19676

190.4

[M+HCOO]-

460.19770

217.8

[M+CH3COO]-

474.21335

227.1

[M+Na-2H]-

436.17417

199.8

[M]+

415.19895

203.2

[M]-

415.20005

203.2

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

.beta.-d-mannopyranoside, methyl 6-(acetylamino)-6-deoxy-4-o-(4-methylphenyl)-3-o-(phenylmethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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