PubChemLite - Lupeoside (C41H68O10)

Structural Information

Molecular Formula

SMILES

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)O)O)O)C)C

InChI

InChI=1S/C41H68O10/c1-21(2)22-11-14-38(5)17-18-40(7)23(29(22)38)9-10-27-39(6)15-13-28(37(3,4)26(39)12-16-41(27,40)8)50-36-33(47)31(45)34(25(19-42)49-36)51-35-32(46)30(44)24(43)20-48-35/h22-36,42-47H,1,9-20H2,2-8H3

InChIKey

VTDZILAWJJXPEL-UHFFFAOYSA-N

Compound name

2-[6-[(3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-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]+	721.48854	274.5
[M+Na]+	743.47048	277.1
[M-H]-	719.47398	270.0
[M+NH4]+	738.51508	274.7
[M+K]+	759.44442	271.5
[M+H-H2O]+	703.47852	264.0
[M+HCOO]-	765.47946	275.9
[M+CH3COO]-	779.49511	279.1
[M+Na-2H]-	741.45593	294.1
[M]+	720.48071	277.9
[M]-	720.48181	277.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.48854

274.5

[M+Na]+

743.47048

277.1

[M-H]-

719.47398

270.0

[M+NH4]+

738.51508

274.7

[M+K]+

759.44442

271.5

[M+H-H2O]+

703.47852

264.0

[M+HCOO]-

765.47946

275.9

[M+CH3COO]-

779.49511

279.1

[M+Na-2H]-

741.45593

294.1

[M]+

720.48071

277.9

[M]-

720.48181

277.9

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

Lupeoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe