Chondrillasterol 3-[glucosyl-(1->4)-glucoside] (C41H68O11)

Structural Information

Molecular Formula

SMILES

CCC(/C=C/C(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)C)C)C(C)C

InChI

InChI=1S/C41H68O11/c1-7-23(21(2)3)9-8-22(4)27-12-13-28-26-11-10-24-18-25(14-16-40(24,5)29(26)15-17-41(27,28)6)49-38-36(48)34(46)37(31(20-43)51-38)52-39-35(47)33(45)32(44)30(19-42)50-39/h8-9,11,21-25,27-39,42-48H,7,10,12-20H2,1-6H3/b9-8+

InChIKey

TZCNBGOTFQYFAL-CMDGGOBGSA-N

Compound name

2-[6-[[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)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]+	737.483416	269.7
[M+Na]+	759.465358	271.5
[M-H]-	735.468864	265.9
[M+NH4]+	754.509963	270.2
[M+K]+	775.439298	269.2
[M+H-H2O]+	719.473400	258.0
[M+HCOO]-	781.474341	271.5
[M+CH3COO]-	795.489991	274.8
[M+Na-2H]-	757.450806	291.5
[M]+	736.47559142	277.5
[M]-	736.47668858	277.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

737.483416

269.7

[M+Na]+

759.465358

271.5

[M-H]-

735.468864

265.9

[M+NH4]+

754.509963

270.2

[M+K]+

775.439298

269.2

[M+H-H2O]+

719.473400

258.0

[M+HCOO]-

781.474341

271.5

[M+CH3COO]-

795.489991

274.8

[M+Na-2H]-

757.450806

291.5

[M]+

736.47559142

277.5

[M]-

736.47668858

277.5

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

Chondrillasterol 3-[glucosyl-(1->4)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe