B-solamarine (C45H73NO15)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O)C)C)C)NC1

InChI

InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-41-37(54)35(52)38(29(18-47)58-41)59-42-39(34(51)32(49)22(4)56-42)60-40-36(53)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3

InChIKey

VTYQXQQQKWLGBA-UHFFFAOYSA-N

Compound name

2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-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]+	868.505326	291.9
[M+Na]+	890.487268	292.6
[M-H]-	866.490774	285.2
[M+NH4]+	885.531873	291.6
[M+K]+	906.461208	296.4
[M+H-H2O]+	850.495310	286.9
[M+HCOO]-	912.496251	292.3
[M+CH3COO]-	926.511901	295.0
[M+Na-2H]-	888.472716	308.3
[M]+	867.49750142	293.4
[M]-	867.49859858	293.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

868.505326

291.9

[M+Na]+

890.487268

292.6

[M-H]-

866.490774

285.2

[M+NH4]+

885.531873

291.6

[M+K]+

906.461208

296.4

[M+H-H2O]+

850.495310

286.9

[M+HCOO]-

912.496251

292.3

[M+CH3COO]-

926.511901

295.0

[M+Na-2H]-

888.472716

308.3

[M]+

867.49750142

293.4

[M]-

867.49859858

293.4

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

B-solamarine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe