PubChemLite - Melilotoside a (C35H58O7)

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)O)C)C

InChI

InChI=1S/C35H58O7/c1-30(2)16-21-20-8-9-24-32(4)12-11-26(42-29-28(40)27(39)22(37)18-41-29)33(5,19-36)23(32)10-13-35(24,7)34(20,6)15-14-31(21,3)25(38)17-30/h8,21-29,36-40H,9-19H2,1-7H3

InChIKey

SYUYZPNEOBRDLE-UHFFFAOYSA-N

Compound name

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]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]+	591.42558	242.8
[M+Na]+	613.40752	245.9
[M-H]-	589.41102	242.5
[M+NH4]+	608.45212	256.6
[M+K]+	629.38146	243.1
[M+H-H2O]+	573.41556	232.8
[M+HCOO]-	635.41650	231.3
[M+CH3COO]-	649.43215	243.7
[M+Na-2H]-	611.39297	240.6
[M]+	590.41775	235.6
[M]-	590.41885	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.42558

242.8

[M+Na]+

613.40752

245.9

[M-H]-

589.41102

242.5

[M+NH4]+

608.45212

256.6

[M+K]+

629.38146

243.1

[M+H-H2O]+

573.41556

232.8

[M+HCOO]-

635.41650

231.3

[M+CH3COO]-

649.43215

243.7

[M+Na-2H]-

611.39297

240.6

[M]+

590.41775

235.6

[M]-

590.41885

235.6

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

Melilotoside a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe