PubChemLite - 8-methoxycarbonyloctyl 2-acetamido-2-deoxy-4-o-(alpha-l-fucopyranosyl)-3-o-(beta-d-galactopyranosyl)-beta-d-glucopyranoside (C30H53NO17)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)OCCCCCCCCC(=O)OC)CO)O)O)O

InChI

InChI=1S/C30H53NO17/c1-14-20(36)22(38)24(40)29(44-14)47-26-17(13-33)46-28(43-11-9-7-5-4-6-8-10-18(35)42-3)19(31-15(2)34)27(26)48-30-25(41)23(39)21(37)16(12-32)45-30/h14,16-17,19-30,32-33,36-41H,4-13H2,1-3H3,(H,31,34)/t14-,16+,17+,19+,20+,21-,22+,23-,24-,25+,26+,27+,28+,29-,30-/m0/s1

InChIKey

RAWIMSUPKCBBKH-JAXMHQHXSA-N

Compound name

methyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxynonanoate

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]+	700.33864	252.5
[M+Na]+	722.32058	252.3
[M+NH4]+	717.36518	252.1
[M+K]+	738.29452	255.3
[M-H]-	698.32408	245.1
[M+Na-2H]-	720.30603	271.6
[M]+	699.33081	250.3
[M]-	699.33191	250.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

700.33864

252.5

[M+Na]+

722.32058

252.3

[M+NH4]+

717.36518

252.1

[M+K]+

738.29452

255.3

[M-H]-

698.32408

245.1

[M+Na-2H]-

720.30603

271.6

[M]+

699.33081

250.3

[M]-

699.33191

250.3

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

8-methoxycarbonyloctyl 2-acetamido-2-deoxy-4-o-(alpha-l-fucopyranosyl)-3-o-(beta-d-galactopyranosyl)-beta-d-glucopyranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe