PubChemLite - Melilotoside b (C41H68O12)

Structural Information

Molecular Formula

SMILES

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C

InChI

InChI=1S/C41H68O12/c1-36(2)16-22-21-8-9-26-38(4)12-11-28(39(5,20-43)25(38)10-13-41(26,7)40(21,6)15-14-37(22,3)27(45)17-36)52-35-33(29(46)23(44)19-50-35)53-34-32(49)31(48)30(47)24(18-42)51-34/h8,22-35,42-49H,9-20H2,1-7H3

InChIKey

AXJVNOOPMFNEHF-UHFFFAOYSA-N

Compound name

2-[4,5-dihydroxy-2-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	753.47835	274.9
[M+Na]+	775.46029	277.9
[M-H]-	751.46379	268.7
[M+NH4]+	770.50489	274.6
[M+K]+	791.43423	267.8
[M+H-H2O]+	735.46833	265.6
[M+HCOO]-	797.46927	276.0
[M+CH3COO]-	811.48492	279.1
[M+Na-2H]-	773.44574	297.3
[M]+	752.47052	277.4
[M]-	752.47162	277.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

753.47835

274.9

[M+Na]+

775.46029

277.9

[M-H]-

751.46379

268.7

[M+NH4]+

770.50489

274.6

[M+K]+

791.43423

267.8

[M+H-H2O]+

735.46833

265.6

[M+HCOO]-

797.46927

276.0

[M+CH3COO]-

811.48492

279.1

[M+Na-2H]-

773.44574

297.3

[M]+

752.47052

277.4

[M]-

752.47162

277.4

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

Melilotoside b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe