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	235.9
[M+Na]+	613.40752	240.4
[M+NH4]+	608.45212	248.9
[M+K]+	629.38146	225.7
[M-H]-	589.41102	238.5
[M+Na-2H]-	611.39297	237.3
[M]+	590.41775	237.9
[M]-	590.41885	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.42558

235.9

[M+Na]+

613.40752

240.4

[M+NH4]+

608.45212

248.9

[M+K]+

629.38146

225.7

[M-H]-

589.41102

238.5

[M+Na-2H]-

611.39297

237.3

[M]+

590.41775

237.9

[M]-

590.41885

237.9

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